(3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide

C40H47ClF3N7O10 — CID 137491854

IUPAC(3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide
SMILESC[C@H]1CN(C(=O)[C@H](C)NC(=O)[C@@H]2COCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(Cl)cc2F)[C@H](C)O)[C@]2(CC2=O)C1
InChIInChI=1S/C40H47ClF3N7O10/c1-19-14-40(15-32(40)54)51(16-19)36(57)20(2)45-35(56)31-18-61-7-6-49(31)37(58)30-13-26(53)17-50(30)38(59)33(21(3)52)48-34(55)29(10-22-8-24(42)12-25(43)9-22)47-39(60)46-28-5-4-23(41)11-27(28)44/h4-5,8-9,11-12,19-21,26,29-31,33,52-53H,6-7,10,13-18H2,1-3H3,(H,45,56)(H,48,55)(H2,46,47,60)/t19-,20+,21+,26-,29+,30+,31+,33+,40+/m1/s1
InChIKeyDUMLMXVKAIBNTI-CHKZJLJZSA-N
MW878.30 g/mol
LogP0.63
Rot. Bonds12

About (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide

(3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide (PubChem CID 137491854) has the molecular formula C40H47ClF3N7O10 and a molecular weight of 878.30 g/mol. Its IUPAC name is (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide
PubChem CID137491854
Molecular FormulaC40H47ClF3N7O10
Molecular Weight878.30 g/mol
Exact Mass877.30
IUPAC Name(3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide
SMILESC[C@H]1CN(C(=O)[C@H](C)NC(=O)[C@@H]2COCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(Cl)cc2F)[C@H](C)O)[C@]2(CC2=O)C1
InChIInChI=1S/C40H47ClF3N7O10/c1-19-14-40(15-32(40)54)51(16-19)36(57)20(2)45-35(56)31-18-61-7-6-49(31)37(58)30-13-26(53)17-50(30)38(59)33(21(3)52)48-34(55)29(10-22-8-24(42)12-25(43)9-22)47-39(60)46-28-5-4-23(41)11-27(28)44/h4-5,8-9,11-12,19-21,26,29-31,33,52-53H,6-7,10,13-18H2,1-3H3,(H,45,56)(H,48,55)(H2,46,47,60)/t19-,20+,21+,26-,29+,30+,31+,33+,40+/m1/s1
InChIKeyDUMLMXVKAIBNTI-CHKZJLJZSA-N
XLogP0.63
TPSA227.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.30
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide?
The IUPAC name of (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide (CID 137491854) is (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide is C[C@H]1CN(C(=O)[C@H](C)NC(=O)[C@@H]2COCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(Cl)cc2F)[C@H](C)O)[C@]2(CC2=O)C1.
What is the InChIKey of (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide?
The InChIKey is DUMLMXVKAIBNTI-CHKZJLJZSA-N. The full InChI is InChI=1S/C40H47ClF3N7O10/c1-19-14-40(15-32(40)54)51(16-19)36(57)20(2)45-35(56)31-18-61-7-6-49(31)37(58)30-13-26(53)17-50(30)38(59)33(21(3)52)48-34(55)29(10-22-8-24(42)12-25(43)9-22)47-39(60)46-28-5-4-23(41)11-27(28)44/h4-5,8-9,11-12,19-21,26,29-31,33,52-53H,6-7,10,13-18H2,1-3H3,(H,45,56)(H,48,55)(H2,46,47,60)/t19-,20+,21+,26-,29+,30+,31+,33+,40+/m1/s1.
What are the key properties of (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide?
(3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide has a molecular weight of 878.30 g/mol, XLogP of 0.63, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]morpholine-3-carboxamide is sourced from PubChem (CID 137491854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).