(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid

C29H48N4O7S — CID 175639596

IUPAC(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S
InChIInChI=1S/C29H48N4O7S/c1-17(40-29(2,3)4)23(33-28(38)39-16-19-10-11-19)26(36)31-21(14-18-8-6-5-7-9-18)25(35)32-22(27(37)41)15-20-12-13-30-24(20)34/h17-23H,5-16H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)(H,33,38)(H,37,41)/t17-,20+,21+,22+,23+/m1/s1
InChIKeyVUBBZQQGVKDTHT-GLBNMMOUSA-N
MW596.79 g/mol
LogP2.62
Rot. Bonds14

About (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid

(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (PubChem CID 175639596) has the molecular formula C29H48N4O7S and a molecular weight of 596.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
PubChem CID175639596
Molecular FormulaC29H48N4O7S
Molecular Weight596.79 g/mol
Exact Mass596.32
IUPAC Name(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S
InChIInChI=1S/C29H48N4O7S/c1-17(40-29(2,3)4)23(33-28(38)39-16-19-10-11-19)26(36)31-21(14-18-8-6-5-7-9-18)25(35)32-22(27(37)41)15-20-12-13-30-24(20)34/h17-23H,5-16H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)(H,33,38)(H,37,41)/t17-,20+,21+,22+,23+/m1/s1
InChIKeyVUBBZQQGVKDTHT-GLBNMMOUSA-N
XLogP2.62
TPSA151.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.79
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
The IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (CID 175639596) is (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
The canonical SMILES for (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S.
What is the InChIKey of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
The InChIKey is VUBBZQQGVKDTHT-GLBNMMOUSA-N. The full InChI is InChI=1S/C29H48N4O7S/c1-17(40-29(2,3)4)23(33-28(38)39-16-19-10-11-19)26(36)31-21(14-18-8-6-5-7-9-18)25(35)32-22(27(37)41)15-20-12-13-30-24(20)34/h17-23H,5-16H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)(H,33,38)(H,37,41)/t17-,20+,21+,22+,23+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid has a molecular weight of 596.79 g/mol, XLogP of 2.62, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-2-(cyclopropylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is sourced from PubChem (CID 175639596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).