(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

C31H39N9O4 — CID 45487294

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]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=C/c1ccccc1
InChIInChI=1S/C31H39N9O4/c32-28(42)24(14-8-16-36-31(33)34)39-29(43)25(17-22-11-5-2-6-12-22)40-30(44)26(18-23-19-35-20-37-23)38-27(41)15-7-13-21-9-3-1-4-10-21/h1-7,9-13,19-20,24-26H,8,14-18H2,(H2,32,42)(H,35,37)(H,38,41)(H,39,43)(H,40,44)(H4,33,34,36)/b13-7+/t24-,25-,26+/m1/s1
InChIKeyKVHVZQKGTVCTQW-SGNAOXBASA-N
MW601.71 g/mol
LogP0.29
Rot. Bonds17

About (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide (PubChem CID 45487294) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
PubChem CID45487294
Molecular FormulaC31H39N9O4
Molecular Weight601.71 g/mol
Exact Mass601.31
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]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=C/c1ccccc1
InChIInChI=1S/C31H39N9O4/c32-28(42)24(14-8-16-36-31(33)34)39-29(43)25(17-22-11-5-2-6-12-22)40-30(44)26(18-23-19-35-20-37-23)38-27(41)15-7-13-21-9-3-1-4-10-21/h1-7,9-13,19-20,24-26H,8,14-18H2,(H2,32,42)(H,35,37)(H,38,41)(H,39,43)(H,40,44)(H4,33,34,36)/b13-7+/t24-,25-,26+/m1/s1
InChIKeyKVHVZQKGTVCTQW-SGNAOXBASA-N
XLogP0.29
TPSA223.47 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 50.29
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide (CID 45487294) is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]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=C/c1ccccc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?
The InChIKey is KVHVZQKGTVCTQW-SGNAOXBASA-N. The full InChI is InChI=1S/C31H39N9O4/c32-28(42)24(14-8-16-36-31(33)34)39-29(43)25(17-22-11-5-2-6-12-22)40-30(44)26(18-23-19-35-20-37-23)38-27(41)15-7-13-21-9-3-1-4-10-21/h1-7,9-13,19-20,24-26H,8,14-18H2,(H2,32,42)(H,35,37)(H,38,41)(H,39,43)(H,40,44)(H4,33,34,36)/b13-7+/t24-,25-,26+/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 601.71 g/mol, XLogP of 0.29, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-4-phenylbut-3-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 45487294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).