ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C40H61N5O7S — CID 155808561

IUPACethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCCCC[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OCC)cs1)C(C)C
InChIInChI=1S/C40H61N5O7S/c1-9-11-19-31(42-37(48)33-20-15-16-21-44(33)7)39(49)45(8)34(26(3)4)24-35(52-28(6)46)38-43-32(25-53-38)36(47)41-30(22-27(5)40(50)51-10-2)23-29-17-13-12-14-18-29/h12-14,17-18,25-27,30-31,33-35H,9-11,15-16,19-24H2,1-8H3,(H,41,47)(H,42,48)/t27-,30+,31-,33+,34+,35+/m0/s1
InChIKeyCQQHTMKQGHOCOH-GZZYFNPRSA-N
MW756.02 g/mol
LogP5.71
Rot. Bonds20

About ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 155808561) has the molecular formula C40H61N5O7S and a molecular weight of 756.02 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
PubChem CID155808561
Molecular FormulaC40H61N5O7S
Molecular Weight756.02 g/mol
Exact Mass755.43
IUPAC Nameethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCCCC[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OCC)cs1)C(C)C
InChIInChI=1S/C40H61N5O7S/c1-9-11-19-31(42-37(48)33-20-15-16-21-44(33)7)39(49)45(8)34(26(3)4)24-35(52-28(6)46)38-43-32(25-53-38)36(47)41-30(22-27(5)40(50)51-10-2)23-29-17-13-12-14-18-29/h12-14,17-18,25-27,30-31,33-35H,9-11,15-16,19-24H2,1-8H3,(H,41,47)(H,42,48)/t27-,30+,31-,33+,34+,35+/m0/s1
InChIKeyCQQHTMKQGHOCOH-GZZYFNPRSA-N
XLogP5.71
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.02
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 155808561) is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The canonical SMILES for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCCC[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OCC)cs1)C(C)C.
What is the InChIKey of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The InChIKey is CQQHTMKQGHOCOH-GZZYFNPRSA-N. The full InChI is InChI=1S/C40H61N5O7S/c1-9-11-19-31(42-37(48)33-20-15-16-21-44(33)7)39(49)45(8)34(26(3)4)24-35(52-28(6)46)38-43-32(25-53-38)36(47)41-30(22-27(5)40(50)51-10-2)23-29-17-13-12-14-18-29/h12-14,17-18,25-27,30-31,33-35H,9-11,15-16,19-24H2,1-8H3,(H,41,47)(H,42,48)/t27-,30+,31-,33+,34+,35+/m0/s1.
What are the key properties of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 756.02 g/mol, XLogP of 5.71, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 155808561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).