(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid

C39H61N5O6S — CID 118949878

IUPAC(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILESCCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C39H61N5O6S/c1-9-20-50-33(37-41-30(24-51-37)35(45)40-29(21-27(6)39(48)49)22-28-16-12-11-13-17-28)23-32(25(3)4)44(8)38(47)34(26(5)10-2)42-36(46)31-18-14-15-19-43(31)7/h11-13,16-17,24-27,29,31-34H,9-10,14-15,18-23H2,1-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,27-,29+,31+,32+,33+,34-/m0/s1
InChIKeyMDZSDMUTKXZRCX-PUJOPEOLSA-N
MW728.01 g/mol
LogP5.95
Rot. Bonds20

About (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid

(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 118949878) has the molecular formula C39H61N5O6S and a molecular weight of 728.01 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID118949878
Molecular FormulaC39H61N5O6S
Molecular Weight728.01 g/mol
Exact Mass727.43
IUPAC Name(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILESCCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C39H61N5O6S/c1-9-20-50-33(37-41-30(24-51-37)35(45)40-29(21-27(6)39(48)49)22-28-16-12-11-13-17-28)23-32(25(3)4)44(8)38(47)34(26(5)10-2)42-36(46)31-18-14-15-19-43(31)7/h11-13,16-17,24-27,29,31-34H,9-10,14-15,18-23H2,1-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,27-,29+,31+,32+,33+,34-/m0/s1
InChIKeyMDZSDMUTKXZRCX-PUJOPEOLSA-N
XLogP5.95
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.01
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (CID 118949878) is (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is MDZSDMUTKXZRCX-PUJOPEOLSA-N. The full InChI is InChI=1S/C39H61N5O6S/c1-9-20-50-33(37-41-30(24-51-37)35(45)40-29(21-27(6)39(48)49)22-28-16-12-11-13-17-28)23-32(25(3)4)44(8)38(47)34(26(5)10-2)42-36(46)31-18-14-15-19-43(31)7/h11-13,16-17,24-27,29,31-34H,9-10,14-15,18-23H2,1-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,27-,29+,31+,32+,33+,34-/m0/s1.
What are the key properties of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 728.01 g/mol, XLogP of 5.95, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 118949878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).