(2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide

C27H34N6O6S — CID 171934680

IUPAC(2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide
SMILESCNC(=O)[C@@](O)(S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)n1cccc(NC(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C27H34N6O6S/c1-28-25(37)27(39,40)21(15-17-11-12-29-22(17)34)32-23(35)20(14-16-9-10-16)33-13-5-8-19(24(33)36)31-26(38)30-18-6-3-2-4-7-18/h2-8,13,16-17,20-21,39-40H,9-12,14-15H2,1H3,(H,28,37)(H,29,34)(H,32,35)(H2,30,31,38)/t17-,20-,21-,27-/m0/s1
InChIKeyWPUMCSWEMRCKKI-BTLKRFRRSA-N
MW570.67 g/mol
LogP1.21
Rot. Bonds11

About (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide

(2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide (PubChem CID 171934680) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide
PubChem CID171934680
Molecular FormulaC27H34N6O6S
Molecular Weight570.67 g/mol
Exact Mass570.23
IUPAC Name(2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide
SMILESCNC(=O)[C@@](O)(S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)n1cccc(NC(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C27H34N6O6S/c1-28-25(37)27(39,40)21(15-17-11-12-29-22(17)34)32-23(35)20(14-16-9-10-16)33-13-5-8-19(24(33)36)31-26(38)30-18-6-3-2-4-7-18/h2-8,13,16-17,20-21,39-40H,9-12,14-15H2,1H3,(H,28,37)(H,29,34)(H,32,35)(H2,30,31,38)/t17-,20-,21-,27-/m0/s1
InChIKeyWPUMCSWEMRCKKI-BTLKRFRRSA-N
XLogP1.21
TPSA170.66 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 51.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide with MolForge

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Related Compounds

tert-butyl N-[1-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
CID 155817618
tert-butyl N-[1-[(2R)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
CID 162478760
tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
CID 157048719
benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate
CID 59038135
(2S)-3-cyclopropyl-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-oxo-1H-imidazo[4,5-c]pyridin-5-yl)propanamide
CID 166893297
(2S)-N-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanamide
CID 170011423
(3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 156825599
propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91069567
(2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide
CID 133084060
tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate
CID 171345063
N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
CID 171502913
cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 135763022

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide?
The IUPAC name of (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide (CID 171934680) is (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide.
What is the SMILES notation for (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide?
The canonical SMILES for (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide is CNC(=O)[C@@](O)(S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)n1cccc(NC(=O)Nc2ccccc2)c1=O.
What is the InChIKey of (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide?
The InChIKey is WPUMCSWEMRCKKI-BTLKRFRRSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-28-25(37)27(39,40)21(15-17-11-12-29-22(17)34)32-23(35)20(14-16-9-10-16)33-13-5-8-19(24(33)36)31-26(38)30-18-6-3-2-4-7-18/h2-8,13,16-17,20-21,39-40H,9-12,14-15H2,1H3,(H,28,37)(H,29,34)(H,32,35)(H2,30,31,38)/t17-,20-,21-,27-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide?
(2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide has a molecular weight of 570.67 g/mol, XLogP of 1.21, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]propanoyl]amino]-2-hydroxy-N-methyl-4-[(3S)-2-oxopyrrolidin-3-yl]-2-sulfanylbutanamide is sourced from PubChem (CID 171934680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).