(2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C26H44F3N5O5S — CID 175639604

IUPAC(2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](N)S
InChIInChI=1S/C26H44F3N5O5S/c1-14(39-25(2,3)4)19(34-24(38)26(27,28)29)23(37)33-18(12-15-8-6-5-7-9-15)22(36)32-17(20(30)40)13-16-10-11-31-21(16)35/h14-20,40H,5-13,30H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/t14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyCYIPGRXAJJZGPJ-CISPMOHPSA-N
MW595.73 g/mol
LogP1.92
Rot. Bonds12

About (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 175639604) has the molecular formula C26H44F3N5O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID175639604
Molecular FormulaC26H44F3N5O5S
Molecular Weight595.73 g/mol
Exact Mass595.30
IUPAC Name(2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](N)S
InChIInChI=1S/C26H44F3N5O5S/c1-14(39-25(2,3)4)19(34-24(38)26(27,28)29)23(37)33-18(12-15-8-6-5-7-9-15)22(36)32-17(20(30)40)13-16-10-11-31-21(16)35/h14-20,40H,5-13,30H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/t14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyCYIPGRXAJJZGPJ-CISPMOHPSA-N
XLogP1.92
TPSA151.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 175639604) is (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide is C[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](N)S.
What is the InChIKey of (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is CYIPGRXAJJZGPJ-CISPMOHPSA-N. The full InChI is InChI=1S/C26H44F3N5O5S/c1-14(39-25(2,3)4)19(34-24(38)26(27,28)29)23(37)33-18(12-15-8-6-5-7-9-15)22(36)32-17(20(30)40)13-16-10-11-31-21(16)35/h14-20,40H,5-13,30H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/t14-,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 595.73 g/mol, XLogP of 1.92, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 175639604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).