(3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid

C41H41N5O6 — CID 155559654

IUPAC(3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCC2=C(c3ccccc3)C[C@H](NC(=O)Cc3ccccc3)C(=O)N21
InChIInChI=1S/C41H41N5O6/c47-37(23-28-13-6-2-7-14-28)44-34-25-32(30-16-8-3-9-17-30)35-18-19-36(46(35)41(34)52)40(51)45-33(22-29-15-10-20-42-26-29)39(50)43-31(24-38(48)49)21-27-11-4-1-5-12-27/h1-17,20,26,31,33-34,36H,18-19,21-25H2,(H,43,50)(H,44,47)(H,45,51)(H,48,49)/t31-,33-,34-,36-/m0/s1
InChIKeyVXHCGVMBJUFXIO-OMPCMIHXSA-N
MW699.81 g/mol
LogP3.84
Rot. Bonds14

About (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid

(3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid (PubChem CID 155559654) has the molecular formula C41H41N5O6 and a molecular weight of 699.81 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid
PubChem CID155559654
Molecular FormulaC41H41N5O6
Molecular Weight699.81 g/mol
Exact Mass699.31
IUPAC Name(3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCC2=C(c3ccccc3)C[C@H](NC(=O)Cc3ccccc3)C(=O)N21
InChIInChI=1S/C41H41N5O6/c47-37(23-28-13-6-2-7-14-28)44-34-25-32(30-16-8-3-9-17-30)35-18-19-36(46(35)41(34)52)40(51)45-33(22-29-15-10-20-42-26-29)39(50)43-31(24-38(48)49)21-27-11-4-1-5-12-27/h1-17,20,26,31,33-34,36H,18-19,21-25H2,(H,43,50)(H,44,47)(H,45,51)(H,48,49)/t31-,33-,34-,36-/m0/s1
InChIKeyVXHCGVMBJUFXIO-OMPCMIHXSA-N
XLogP3.84
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.81
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid (CID 155559654) is (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid is O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCC2=C(c3ccccc3)C[C@H](NC(=O)Cc3ccccc3)C(=O)N21.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is VXHCGVMBJUFXIO-OMPCMIHXSA-N. The full InChI is InChI=1S/C41H41N5O6/c47-37(23-28-13-6-2-7-14-28)44-34-25-32(30-16-8-3-9-17-30)35-18-19-36(46(35)41(34)52)40(51)45-33(22-29-15-10-20-42-26-29)39(50)43-31(24-38(48)49)21-27-11-4-1-5-12-27/h1-17,20,26,31,33-34,36H,18-19,21-25H2,(H,43,50)(H,44,47)(H,45,51)(H,48,49)/t31-,33-,34-,36-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
(3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 699.81 g/mol, XLogP of 3.84, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 155559654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).