(2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

C30H39N5O7 — CID 11635608

IUPAC(2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C30H39N5O7/c36-27(33-17-25(29(38)39)34-28(37)22-11-5-2-6-12-22)20-41-24-15-23(16-32-26-13-7-8-14-31-26)35(18-24)30(40)42-19-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,22-25H,2,5-6,11-12,15-20H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t23-,24+,25-/m0/s1
InChIKeyXNQJUYHIGHGYMT-GVAUOCQISA-N
MW581.67 g/mol
LogP2.56
Rot. Bonds13

About (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

(2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 11635608) has the molecular formula C30H39N5O7 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
PubChem CID11635608
Molecular FormulaC30H39N5O7
Molecular Weight581.67 g/mol
Exact Mass581.28
IUPAC Name(2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C30H39N5O7/c36-27(33-17-25(29(38)39)34-28(37)22-11-5-2-6-12-22)20-41-24-15-23(16-32-26-13-7-8-14-31-26)35(18-24)30(40)42-19-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,22-25H,2,5-6,11-12,15-20H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t23-,24+,25-/m0/s1
InChIKeyXNQJUYHIGHGYMT-GVAUOCQISA-N
XLogP2.56
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 11635608) is (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The InChIKey is XNQJUYHIGHGYMT-GVAUOCQISA-N. The full InChI is InChI=1S/C30H39N5O7/c36-27(33-17-25(29(38)39)34-28(37)22-11-5-2-6-12-22)20-41-24-15-23(16-32-26-13-7-8-14-31-26)35(18-24)30(40)42-19-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,22-25H,2,5-6,11-12,15-20H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t23-,24+,25-/m0/s1.
What are the key properties of (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
(2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 581.67 g/mol, XLogP of 2.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexanecarbonylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 11635608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).