(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

C60H102N12O11 — CID 135202996

IUPAC(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC2(CN(C)C)CCC2)co1
InChIInChI=1S/C60H102N12O11/c1-36(2)31-42(49(75)65-44(33-38(5)6)51(77)69-59(12,13)56(82)70-57(8,9)54(80)61-29-26-47(73)67-60(27-20-28-60)35-71(14)15)66-55(81)58(10,11)68-50(76)43(32-37(3)4)64-48(74)41(25-24-40-21-17-16-18-22-40)63-52(78)46-23-19-30-72(46)53(79)45-34-83-39(7)62-45/h34,36-38,40-44,46H,16-33,35H2,1-15H3,(H,61,80)(H,63,78)(H,64,74)(H,65,75)(H,66,81)(H,67,73)(H,68,76)(H,69,77)(H,70,82)/t41-,42-,43-,44-,46-/m0/s1
InChIKeyBTBCZKFQUBJLSM-MUIHRTSISA-N
MW1167.55 g/mol
LogP3.82
Rot. Bonds31

About (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 135202996) has the molecular formula C60H102N12O11 and a molecular weight of 1167.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
PubChem CID135202996
Molecular FormulaC60H102N12O11
Molecular Weight1167.55 g/mol
Exact Mass1166.78
IUPAC Name(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC2(CN(C)C)CCC2)co1
InChIInChI=1S/C60H102N12O11/c1-36(2)31-42(49(75)65-44(33-38(5)6)51(77)69-59(12,13)56(82)70-57(8,9)54(80)61-29-26-47(73)67-60(27-20-28-60)35-71(14)15)66-55(81)58(10,11)68-50(76)43(32-37(3)4)64-48(74)41(25-24-40-21-17-16-18-22-40)63-52(78)46-23-19-30-72(46)53(79)45-34-83-39(7)62-45/h34,36-38,40-44,46H,16-33,35H2,1-15H3,(H,61,80)(H,63,78)(H,64,74)(H,65,75)(H,66,81)(H,67,73)(H,68,76)(H,69,77)(H,70,82)/t41-,42-,43-,44-,46-/m0/s1
InChIKeyBTBCZKFQUBJLSM-MUIHRTSISA-N
XLogP3.82
TPSA311.48 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.55
LogP ≤ 53.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (CID 135202996) is (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is Cc1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC2(CN(C)C)CCC2)co1.
What is the InChIKey of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is BTBCZKFQUBJLSM-MUIHRTSISA-N. The full InChI is InChI=1S/C60H102N12O11/c1-36(2)31-42(49(75)65-44(33-38(5)6)51(77)69-59(12,13)56(82)70-57(8,9)54(80)61-29-26-47(73)67-60(27-20-28-60)35-71(14)15)66-55(81)58(10,11)68-50(76)43(32-37(3)4)64-48(74)41(25-24-40-21-17-16-18-22-40)63-52(78)46-23-19-30-72(46)53(79)45-34-83-39(7)62-45/h34,36-38,40-44,46H,16-33,35H2,1-15H3,(H,61,80)(H,63,78)(H,64,74)(H,65,75)(H,66,81)(H,67,73)(H,68,76)(H,69,77)(H,70,82)/t41-,42-,43-,44-,46-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 1167.55 g/mol, XLogP of 3.82, 31 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135202996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).