(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide

C30H39FN6O4 — CID 126679446

IUPAC(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C30H39FN6O4/c1-19(2)26(36-27(39)22-14-12-21(13-15-22)20-8-4-3-5-9-20)29(41)37-17-7-11-24(37)28(40)35-23(25(38)18-31)10-6-16-34-30(32)33/h3-5,8-9,12-15,19,23-24,26H,6-7,10-11,16-18H2,1-2H3,(H,35,40)(H,36,39)(H4,32,33,34)/t23-,24-,26-/m0/s1
InChIKeyDTPSSAYSOBSZSI-GNKBHMEESA-N
MW566.68 g/mol
LogP2.18
Rot. Bonds13

About (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 126679446) has the molecular formula C30H39FN6O4 and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID126679446
Molecular FormulaC30H39FN6O4
Molecular Weight566.68 g/mol
Exact Mass566.30
IUPAC Name(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C30H39FN6O4/c1-19(2)26(36-27(39)22-14-12-21(13-15-22)20-8-4-3-5-9-20)29(41)37-17-7-11-24(37)28(40)35-23(25(38)18-31)10-6-16-34-30(32)33/h3-5,8-9,12-15,19,23-24,26H,6-7,10-11,16-18H2,1-2H3,(H,35,40)(H,36,39)(H4,32,33,34)/t23-,24-,26-/m0/s1
InChIKeyDTPSSAYSOBSZSI-GNKBHMEESA-N
XLogP2.18
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 126679446) is (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DTPSSAYSOBSZSI-GNKBHMEESA-N. The full InChI is InChI=1S/C30H39FN6O4/c1-19(2)26(36-27(39)22-14-12-21(13-15-22)20-8-4-3-5-9-20)29(41)37-17-7-11-24(37)28(40)35-23(25(38)18-31)10-6-16-34-30(32)33/h3-5,8-9,12-15,19,23-24,26H,6-7,10-11,16-18H2,1-2H3,(H,35,40)(H,36,39)(H4,32,33,34)/t23-,24-,26-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 2.18, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126679446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).