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

C27H43F3N4O7S — CID 175639598

IUPAC(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S
InChIInChI=1S/C27H43F3N4O7S/c1-15(41-26(2,3)4)20(34-25(39)40-14-27(28,29)30)23(37)32-18(12-16-8-6-5-7-9-16)22(36)33-19(24(38)42)13-17-10-11-31-21(17)35/h15-20H,5-14H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,39)(H,38,42)/t15-,17+,18+,19+,20+/m1/s1
InChIKeyGLPNWPOHWNHWOR-HTDHLNIYSA-N
MW624.72 g/mol
LogP2.77
Rot. Bonds13

About (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)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-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (PubChem CID 175639598) has the molecular formula C27H43F3N4O7S and a molecular weight of 624.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)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-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
PubChem CID175639598
Molecular FormulaC27H43F3N4O7S
Molecular Weight624.72 g/mol
Exact Mass624.28
IUPAC Name(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S
InChIInChI=1S/C27H43F3N4O7S/c1-15(41-26(2,3)4)20(34-25(39)40-14-27(28,29)30)23(37)32-18(12-16-8-6-5-7-9-16)22(36)33-19(24(38)42)13-17-10-11-31-21(17)35/h15-20H,5-14H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,39)(H,38,42)/t15-,17+,18+,19+,20+/m1/s1
InChIKeyGLPNWPOHWNHWOR-HTDHLNIYSA-N
XLogP2.77
TPSA151.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 52.77
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-(2,2,2-trifluoroethoxycarbonylamino)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)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)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-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (CID 175639598) is (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)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-(2,2,2-trifluoroethoxycarbonylamino)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-(2,2,2-trifluoroethoxycarbonylamino)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)OCC(F)(F)F)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)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
The InChIKey is GLPNWPOHWNHWOR-HTDHLNIYSA-N. The full InChI is InChI=1S/C27H43F3N4O7S/c1-15(41-26(2,3)4)20(34-25(39)40-14-27(28,29)30)23(37)32-18(12-16-8-6-5-7-9-16)22(36)33-19(24(38)42)13-17-10-11-31-21(17)35/h15-20H,5-14H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,39)(H,38,42)/t15-,17+,18+,19+,20+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)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-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid has a molecular weight of 624.72 g/mol, XLogP of 2.77, 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-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is sourced from PubChem (CID 175639598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).