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

C28H48N4O7S — CID 175639597

IUPAC(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
SMILESCC(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C28H48N4O7S/c1-16(2)38-27(37)32-22(17(3)39-28(4,5)6)25(35)30-20(14-18-10-8-7-9-11-18)24(34)31-21(26(36)40)15-19-12-13-29-23(19)33/h16-22H,7-15H2,1-6H3,(H,29,33)(H,30,35)(H,31,34)(H,32,37)(H,36,40)/t17-,19+,20+,21+,22+/m1/s1
InChIKeyQGOMINHQRFJKIK-AMGKQAFBSA-N
MW584.78 g/mol
LogP2.62
Rot. Bonds13

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

(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (PubChem CID 175639597) has the molecular formula C28H48N4O7S and a molecular weight of 584.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)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)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
PubChem CID175639597
Molecular FormulaC28H48N4O7S
Molecular Weight584.78 g/mol
Exact Mass584.32
IUPAC Name(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
SMILESCC(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C28H48N4O7S/c1-16(2)38-27(37)32-22(17(3)39-28(4,5)6)25(35)30-20(14-18-10-8-7-9-11-18)24(34)31-21(26(36)40)15-19-12-13-29-23(19)33/h16-22H,7-15H2,1-6H3,(H,29,33)(H,30,35)(H,31,34)(H,32,37)(H,36,40)/t17-,19+,20+,21+,22+/m1/s1
InChIKeyQGOMINHQRFJKIK-AMGKQAFBSA-N
XLogP2.62
TPSA151.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
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)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)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)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (CID 175639597) is (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)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)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)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)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is CC(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
The InChIKey is QGOMINHQRFJKIK-AMGKQAFBSA-N. The full InChI is InChI=1S/C28H48N4O7S/c1-16(2)38-27(37)32-22(17(3)39-28(4,5)6)25(35)30-20(14-18-10-8-7-9-11-18)24(34)31-21(26(36)40)15-19-12-13-29-23(19)33/h16-22H,7-15H2,1-6H3,(H,29,33)(H,30,35)(H,31,34)(H,32,37)(H,36,40)/t17-,19+,20+,21+,22+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid has a molecular weight of 584.78 g/mol, XLogP of 2.62, 13 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)-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is sourced from PubChem (CID 175639597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).