(3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid

C36H41N5O6 — CID 53472946

IUPAC(3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-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]1CCC[C@@H]2CC[C@H](NC(=O)Cc3ccccc3)C(=O)N21
InChIInChI=1S/C36H41N5O6/c42-32(21-25-11-5-2-6-12-25)39-29-17-16-28-14-7-15-31(41(28)36(29)47)35(46)40-30(20-26-13-8-18-37-23-26)34(45)38-27(22-33(43)44)19-24-9-3-1-4-10-24/h1-6,8-13,18,23,27-31H,7,14-17,19-22H2,(H,38,45)(H,39,42)(H,40,46)(H,43,44)/t27-,28+,29-,30-,31-/m0/s1
InChIKeyIBJCWHYQQHNUJX-JZVHMONDSA-N
MW639.75 g/mol
LogP2.58
Rot. Bonds13

About (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid

(3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid (PubChem CID 53472946) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid
PubChem CID53472946
Molecular FormulaC36H41N5O6
Molecular Weight639.75 g/mol
Exact Mass639.31
IUPAC Name(3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-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]1CCC[C@@H]2CC[C@H](NC(=O)Cc3ccccc3)C(=O)N21
InChIInChI=1S/C36H41N5O6/c42-32(21-25-11-5-2-6-12-25)39-29-17-16-28-14-7-15-31(41(28)36(29)47)35(46)40-30(20-26-13-8-18-37-23-26)34(45)38-27(22-33(43)44)19-24-9-3-1-4-10-24/h1-6,8-13,18,23,27-31H,7,14-17,19-22H2,(H,38,45)(H,39,42)(H,40,46)(H,43,44)/t27-,28+,29-,30-,31-/m0/s1
InChIKeyIBJCWHYQQHNUJX-JZVHMONDSA-N
XLogP2.58
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.75
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-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-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid (CID 53472946) is (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-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]1CCC[C@@H]2CC[C@H](NC(=O)Cc3ccccc3)C(=O)N21.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is IBJCWHYQQHNUJX-JZVHMONDSA-N. The full InChI is InChI=1S/C36H41N5O6/c42-32(21-25-11-5-2-6-12-25)39-29-17-16-28-14-7-15-31(41(28)36(29)47)35(46)40-30(20-26-13-8-18-37-23-26)34(45)38-27(22-33(43)44)19-24-9-3-1-4-10-24/h1-6,8-13,18,23,27-31H,7,14-17,19-22H2,(H,38,45)(H,39,42)(H,40,46)(H,43,44)/t27-,28+,29-,30-,31-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
(3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 639.75 g/mol, XLogP of 2.58, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(4S,7S,9aR)-6-oxo-7-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 53472946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).