(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide

C24H34BrFN6O5 — CID 126680466

IUPAC(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H34BrFN6O5/c1-13(2)20(31-21(35)14-5-7-15(25)8-6-14)23(37)32-12-16(33)10-18(32)22(36)30-17(19(34)11-26)4-3-9-29-24(27)28/h5-8,13,16-18,20,33H,3-4,9-12H2,1-2H3,(H,30,36)(H,31,35)(H4,27,28,29)/t16-,17+,18+,20+/m1/s1
InChIKeyZHDIHIZTRHGAAP-LXZJYRNTSA-N
MW585.48 g/mol
LogP0.24
Rot. Bonds12

About (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 126680466) has the molecular formula C24H34BrFN6O5 and a molecular weight of 585.48 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID126680466
Molecular FormulaC24H34BrFN6O5
Molecular Weight585.48 g/mol
Exact Mass584.18
IUPAC Name(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H34BrFN6O5/c1-13(2)20(31-21(35)14-5-7-15(25)8-6-14)23(37)32-12-16(33)10-18(32)22(36)30-17(19(34)11-26)4-3-9-29-24(27)28/h5-8,13,16-18,20,33H,3-4,9-12H2,1-2H3,(H,30,36)(H,31,35)(H4,27,28,29)/t16-,17+,18+,20+/m1/s1
InChIKeyZHDIHIZTRHGAAP-LXZJYRNTSA-N
XLogP0.24
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.48
LogP ≤ 50.24
H-Bond Donors ≤ 55
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 (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 126680466) is (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ZHDIHIZTRHGAAP-LXZJYRNTSA-N. The full InChI is InChI=1S/C24H34BrFN6O5/c1-13(2)20(31-21(35)14-5-7-15(25)8-6-14)23(37)32-12-16(33)10-18(32)22(36)30-17(19(34)11-26)4-3-9-29-24(27)28/h5-8,13,16-18,20,33H,3-4,9-12H2,1-2H3,(H,30,36)(H,31,35)(H4,27,28,29)/t16-,17+,18+,20+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 585.48 g/mol, XLogP of 0.24, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 126680466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).