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

C33H37N5O7 — CID 11534578

IUPAC(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-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)C1(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C33H37N5O7/c39-29(36-19-27(30(40)41)37-31(42)33(14-15-33)24-11-5-2-6-12-24)22-44-26-17-25(18-35-28-13-7-8-16-34-28)38(20-26)32(43)45-21-23-9-3-1-4-10-23/h1-13,16,25-27H,14-15,17-22H2,(H,34,35)(H,36,39)(H,37,42)(H,40,41)/t25-,26+,27-/m0/s1
InChIKeyDQNUIKGZODIUGL-VJGNERBWSA-N
MW615.69 g/mol
LogP2.71
Rot. Bonds14

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

(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 11534578) has the molecular formula C33H37N5O7 and a molecular weight of 615.69 g/mol. Its IUPAC name is (2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
PubChem CID11534578
Molecular FormulaC33H37N5O7
Molecular Weight615.69 g/mol
Exact Mass615.27
IUPAC Name(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-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)C1(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C33H37N5O7/c39-29(36-19-27(30(40)41)37-31(42)33(14-15-33)24-11-5-2-6-12-24)22-44-26-17-25(18-35-28-13-7-8-16-34-28)38(20-26)32(43)45-21-23-9-3-1-4-10-23/h1-13,16,25-27H,14-15,17-22H2,(H,34,35)(H,36,39)(H,37,42)(H,40,41)/t25-,26+,27-/m0/s1
InChIKeyDQNUIKGZODIUGL-VJGNERBWSA-N
XLogP2.71
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.69
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-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-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 11534578) is (2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-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-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-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)C1(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The InChIKey is DQNUIKGZODIUGL-VJGNERBWSA-N. The full InChI is InChI=1S/C33H37N5O7/c39-29(36-19-27(30(40)41)37-31(42)33(14-15-33)24-11-5-2-6-12-24)22-44-26-17-25(18-35-28-13-7-8-16-34-28)38(20-26)32(43)45-21-23-9-3-1-4-10-23/h1-13,16,25-27H,14-15,17-22H2,(H,34,35)(H,36,39)(H,37,42)(H,40,41)/t25-,26+,27-/m0/s1.
What are the key properties of (2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 615.69 g/mol, XLogP of 2.71, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-phenylcyclopropanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 11534578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).