5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)

C233H354N24O29S4 — CID 157057386

IUPAC5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)n1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)n1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.Cc1sc(C(=O)C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)C)nc1C(=O)N[C@@H](Cc1ccccc1)CC(C)C
InChIInChI=1S/2C40H60N4O5.2C39H60N4O5S.C38H58N4O5S.C37H56N4O4S/c2*1-26(2)22-31(23-30-16-11-10-12-17-30)41-39(47)34-19-15-18-33(42-34)38(49-29(7)45)25-36(28(5)6)44(9)40(48)32(27(3)4)24-37(46)35-20-13-14-21-43(35)8;2*1-24(2)20-30(21-29-16-12-11-13-17-29)40-37(46)36-27(7)49-38(41-36)35(48-28(8)44)23-33(26(5)6)43(10)39(47)31(25(3)4)22-34(45)32-18-14-15-19-42(32)9;1-23(2)19-29(20-28-15-11-10-12-16-28)40-36(45)35-26(7)48-37(41-35)34(47-27(8)43)22-32(25(5)6)42(9)38(46)30(24(3)4)21-33(44)31-17-13-14-18-39-31;1-23(2)19-28(20-27-15-11-10-12-16-27)38-35(44)34-26(7)46-36(39-34)33(43)22-31(25(5)6)41(9)37(45)29(24(3)4)21-32(42)30-17-13-14-18-40(30)8/h2*10-12,15-19,26-28,31-32,35-36,38H,13-14,20-25H2,1-9H3,(H,41,47);2*11-13,16-17,24-26,30-33,35H,14-15,18-23H2,1-10H3,(H,40,46);10-12,15-16,23-25,29-32,34,39H,13-14,17-22H2,1-9H3,(H,40,45);10-12,15-16,23-25,28-31H,13-14,17-22H2,1-9H3,(H,38,44)/t2*31-,32+,35-,36-,38-;2*30-,31+,32-,33-,35-;29-,30+,31-,32-,34-;28-,29+,30-,31-/m111111/s1
InChIKeyAAXNOMCMXJODNX-HZJVNIIFSA-N
MW4083.80 g/mol
LogP40.69
Rot. Bonds101

About 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)

5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate) (PubChem CID 157057386) has the molecular formula C233H354N24O29S4 and a molecular weight of 4083.80 g/mol. Its IUPAC name is 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate).

Molecular Properties

Compound Name5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)
PubChem CID157057386
Molecular FormulaC233H354N24O29S4
Molecular Weight4083.80 g/mol
Exact Mass4080.58
IUPAC Name5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)n1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)n1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.Cc1sc(C(=O)C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)C)nc1C(=O)N[C@@H](Cc1ccccc1)CC(C)C
InChIInChI=1S/2C40H60N4O5.2C39H60N4O5S.C38H58N4O5S.C37H56N4O4S/c2*1-26(2)22-31(23-30-16-11-10-12-17-30)41-39(47)34-19-15-18-33(42-34)38(49-29(7)45)25-36(28(5)6)44(9)40(48)32(27(3)4)24-37(46)35-20-13-14-21-43(35)8;2*1-24(2)20-30(21-29-16-12-11-13-17-29)40-37(46)36-27(7)49-38(41-36)35(48-28(8)44)23-33(26(5)6)43(10)39(47)31(25(3)4)22-34(45)32-18-14-15-19-42(32)9;1-23(2)19-29(20-28-15-11-10-12-16-28)40-36(45)35-26(7)48-37(41-35)34(47-27(8)43)22-32(25(5)6)42(9)38(46)30(24(3)4)21-33(44)31-17-13-14-18-39-31;1-23(2)19-28(20-27-15-11-10-12-16-27)38-35(44)34-26(7)46-36(39-34)33(43)22-31(25(5)6)41(9)37(45)29(24(3)4)21-32(42)30-17-13-14-18-40(30)8/h2*10-12,15-19,26-28,31-32,35-36,38H,13-14,20-25H2,1-9H3,(H,41,47);2*11-13,16-17,24-26,30-33,35H,14-15,18-23H2,1-10H3,(H,40,46);10-12,15-16,23-25,29-32,34,39H,13-14,17-22H2,1-9H3,(H,40,45);10-12,15-16,23-25,28-31H,13-14,17-22H2,1-9H3,(H,38,44)/t2*31-,32+,35-,36-,38-;2*30-,31+,32-,33-,35-;29-,30+,31-,32-,34-;28-,29+,30-,31-/m111111/s1
InChIKeyAAXNOMCMXJODNX-HZJVNIIFSA-N
XLogP40.69
TPSA653.02 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds101
Heavy Atoms290
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004083.80
LogP ≤ 540.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

Analyze 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)?
The IUPAC name of 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate) (CID 157057386) is 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate).
What is the SMILES notation for 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)?
The canonical SMILES for 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate) is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)n1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)n1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)c(C)s1.Cc1sc(C(=O)C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)C)nc1C(=O)N[C@@H](Cc1ccccc1)CC(C)C.
What is the InChIKey of 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)?
The InChIKey is AAXNOMCMXJODNX-HZJVNIIFSA-N. The full InChI is InChI=1S/2C40H60N4O5.2C39H60N4O5S.C38H58N4O5S.C37H56N4O4S/c2*1-26(2)22-31(23-30-16-11-10-12-17-30)41-39(47)34-19-15-18-33(42-34)38(49-29(7)45)25-36(28(5)6)44(9)40(48)32(27(3)4)24-37(46)35-20-13-14-21-43(35)8;2*1-24(2)20-30(21-29-16-12-11-13-17-29)40-37(46)36-27(7)49-38(41-36)35(48-28(8)44)23-33(26(5)6)43(10)39(47)31(25(3)4)22-34(45)32-18-14-15-19-42(32)9;1-23(2)19-29(20-28-15-11-10-12-16-28)40-36(45)35-26(7)48-37(41-35)34(47-27(8)43)22-32(25(5)6)42(9)38(46)30(24(3)4)21-33(44)31-17-13-14-18-39-31;1-23(2)19-28(20-27-15-11-10-12-16-27)38-35(44)34-26(7)46-36(39-34)33(43)22-31(25(5)6)41(9)37(45)29(24(3)4)21-32(42)30-17-13-14-18-40(30)8/h2*10-12,15-19,26-28,31-32,35-36,38H,13-14,20-25H2,1-9H3,(H,41,47);2*11-13,16-17,24-26,30-33,35H,14-15,18-23H2,1-10H3,(H,40,46);10-12,15-16,23-25,29-32,34,39H,13-14,17-22H2,1-9H3,(H,40,45);10-12,15-16,23-25,28-31H,13-14,17-22H2,1-9H3,(H,38,44)/t2*31-,32+,35-,36-,38-;2*30-,31+,32-,33-,35-;29-,30+,31-,32-,34-;28-,29+,30-,31-/m111111/s1.
What are the key properties of 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate)?
5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate) has a molecular weight of 4083.80 g/mol, XLogP of 40.69, 101 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentanoyl]-N-[(2R)-4-methyl-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide;bis([(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate);[(1R,3R)-4-methyl-1-[5-methyl-4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[methyl-[(2S)-4-oxo-4-[(2R)-piperidin-2-yl]-2-propan-2-ylbutanoyl]amino]pentyl] acetate;bis([(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-[6-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-2-pyridinyl]pentyl] acetate) is sourced from PubChem (CID 157057386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).