1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C36H45N5O9 — CID 5272104

IUPAC1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C36H45N5O9/c1-21(2)30(38-33(44)31(37-22(3)42)23-9-5-4-6-10-23)34(45)40-20-28(19-29(40)32(43)39-36(15-16-36)35(46)47)50-27-14-8-12-25(18-27)24-11-7-13-26(17-24)41(48)49/h7-8,11-14,17-18,21,23,28-31H,4-6,9-10,15-16,19-20H2,1-3H3,(H,37,42)(H,38,44)(H,39,43)(H,46,47)/t28-,29+,30+,31+/m1/s1
InChIKeyPNNSWROOVBIKKM-BHSUFKTOSA-N
MW691.78 g/mol
LogP3.57
Rot. Bonds13

About 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 5272104) has the molecular formula C36H45N5O9 and a molecular weight of 691.78 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID5272104
Molecular FormulaC36H45N5O9
Molecular Weight691.78 g/mol
Exact Mass691.32
IUPAC Name1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C36H45N5O9/c1-21(2)30(38-33(44)31(37-22(3)42)23-9-5-4-6-10-23)34(45)40-20-28(19-29(40)32(43)39-36(15-16-36)35(46)47)50-27-14-8-12-25(18-27)24-11-7-13-26(17-24)41(48)49/h7-8,11-14,17-18,21,23,28-31H,4-6,9-10,15-16,19-20H2,1-3H3,(H,37,42)(H,38,44)(H,39,43)(H,46,47)/t28-,29+,30+,31+/m1/s1
InChIKeyPNNSWROOVBIKKM-BHSUFKTOSA-N
XLogP3.57
TPSA197.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.78
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 5272104) is 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1.
What is the InChIKey of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is PNNSWROOVBIKKM-BHSUFKTOSA-N. The full InChI is InChI=1S/C36H45N5O9/c1-21(2)30(38-33(44)31(37-22(3)42)23-9-5-4-6-10-23)34(45)40-20-28(19-29(40)32(43)39-36(15-16-36)35(46)47)50-27-14-8-12-25(18-27)24-11-7-13-26(17-24)41(48)49/h7-8,11-14,17-18,21,23,28-31H,4-6,9-10,15-16,19-20H2,1-3H3,(H,37,42)(H,38,44)(H,39,43)(H,46,47)/t28-,29+,30+,31+/m1/s1.
What are the key properties of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 691.78 g/mol, XLogP of 3.57, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 5272104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).