[(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate

C41H49N4O7P — CID 46867462

IUPAC[(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COC(C)=O)NC(=O)OC(C)(C)C)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H49N4O7P/c1-7-28(2)36(44-38(48)34-24-17-25-45(34)39(49)33(27-51-29(3)46)43-40(50)52-41(4,5)6)37(47)35(26-42)53(30-18-11-8-12-19-30,31-20-13-9-14-21-31)32-22-15-10-16-23-32/h8-16,18-23,28,33-34,36H,7,17,24-25,27H2,1-6H3,(H,43,50)(H,44,48)/t28-,33-,34-,36-/m0/s1
InChIKeyTVZZLIYUWPDXNX-UKCDABODSA-N
MW740.84 g/mol
LogP4.22
Rot. Bonds13

About [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate

[(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate (PubChem CID 46867462) has the molecular formula C41H49N4O7P and a molecular weight of 740.84 g/mol. Its IUPAC name is [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate
PubChem CID46867462
Molecular FormulaC41H49N4O7P
Molecular Weight740.84 g/mol
Exact Mass740.33
IUPAC Name[(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COC(C)=O)NC(=O)OC(C)(C)C)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H49N4O7P/c1-7-28(2)36(44-38(48)34-24-17-25-45(34)39(49)33(27-51-29(3)46)43-40(50)52-41(4,5)6)37(47)35(26-42)53(30-18-11-8-12-19-30,31-20-13-9-14-21-31)32-22-15-10-16-23-32/h8-16,18-23,28,33-34,36H,7,17,24-25,27H2,1-6H3,(H,43,50)(H,44,48)/t28-,33-,34-,36-/m0/s1
InChIKeyTVZZLIYUWPDXNX-UKCDABODSA-N
XLogP4.22
TPSA154.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 7289325
tert-butyl N-[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 124718139
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 11433714
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate?
The IUPAC name of [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate (CID 46867462) is [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate.
What is the SMILES notation for [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate?
The canonical SMILES for [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COC(C)=O)NC(=O)OC(C)(C)C)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate?
The InChIKey is TVZZLIYUWPDXNX-UKCDABODSA-N. The full InChI is InChI=1S/C41H49N4O7P/c1-7-28(2)36(44-38(48)34-24-17-25-45(34)39(49)33(27-51-29(3)46)43-40(50)52-41(4,5)6)37(47)35(26-42)53(30-18-11-8-12-19-30,31-20-13-9-14-21-31)32-22-15-10-16-23-32/h8-16,18-23,28,33-34,36H,7,17,24-25,27H2,1-6H3,(H,43,50)(H,44,48)/t28-,33-,34-,36-/m0/s1.
What are the key properties of [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate?
[(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate has a molecular weight of 740.84 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate is sourced from PubChem (CID 46867462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).