(2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C30H36ClN9O4 — CID 45487409

IUPAC(2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C30H36ClN9O4/c31-21-9-4-8-20(14-21)11-12-26(41)38-25(16-22-17-35-18-37-22)29(44)40-24(15-19-6-2-1-3-7-19)28(43)39-23(27(32)42)10-5-13-36-30(33)34/h1-4,6-9,11-12,14,17-18,23-25H,5,10,13,15-16H2,(H2,32,42)(H,35,37)(H,38,41)(H,39,43)(H,40,44)(H4,33,34,36)/b12-11+/t23-,24-,25+/m1/s1
InChIKeySZZWCXOBVKSYFY-ZUQJSNLJSA-N
MW622.13 g/mol
LogP0.56
Rot. Bonds16

About (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 45487409) has the molecular formula C30H36ClN9O4 and a molecular weight of 622.13 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID45487409
Molecular FormulaC30H36ClN9O4
Molecular Weight622.13 g/mol
Exact Mass621.26
IUPAC Name(2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C30H36ClN9O4/c31-21-9-4-8-20(14-21)11-12-26(41)38-25(16-22-17-35-18-37-22)29(44)40-24(15-19-6-2-1-3-7-19)28(43)39-23(27(32)42)10-5-13-36-30(33)34/h1-4,6-9,11-12,14,17-18,23-25H,5,10,13,15-16H2,(H2,32,42)(H,35,37)(H,38,41)(H,39,43)(H,40,44)(H4,33,34,36)/b12-11+/t23-,24-,25+/m1/s1
InChIKeySZZWCXOBVKSYFY-ZUQJSNLJSA-N
XLogP0.56
TPSA223.47 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.13
LogP ≤ 50.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 45487409) is (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is SZZWCXOBVKSYFY-ZUQJSNLJSA-N. The full InChI is InChI=1S/C30H36ClN9O4/c31-21-9-4-8-20(14-21)11-12-26(41)38-25(16-22-17-35-18-37-22)29(44)40-24(15-19-6-2-1-3-7-19)28(43)39-23(27(32)42)10-5-13-36-30(33)34/h1-4,6-9,11-12,14,17-18,23-25H,5,10,13,15-16H2,(H2,32,42)(H,35,37)(H,38,41)(H,39,43)(H,40,44)(H4,33,34,36)/b12-11+/t23-,24-,25+/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 622.13 g/mol, XLogP of 0.56, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 45487409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).