(2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C24H34BrFN6O4 — CID 126679910

IUPAC(2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H34BrFN6O4/c1-14(2)20(31-21(34)15-7-3-4-8-16(15)25)23(36)32-12-6-10-18(32)22(35)30-17(19(33)13-26)9-5-11-29-24(27)28/h3-4,7-8,14,17-18,20H,5-6,9-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18-,20-/m0/s1
InChIKeyHAGNKILLPGZJLE-BJLQDIEVSA-N
MW569.48 g/mol
LogP1.27
Rot. Bonds12

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

(2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126679910) has the molecular formula C24H34BrFN6O4 and a molecular weight of 569.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID126679910
Molecular FormulaC24H34BrFN6O4
Molecular Weight569.48 g/mol
Exact Mass568.18
IUPAC Name(2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H34BrFN6O4/c1-14(2)20(31-21(34)15-7-3-4-8-16(15)25)23(36)32-12-6-10-18(32)22(35)30-17(19(33)13-26)9-5-11-29-24(27)28/h3-4,7-8,14,17-18,20H,5-6,9-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18-,20-/m0/s1
InChIKeyHAGNKILLPGZJLE-BJLQDIEVSA-N
XLogP1.27
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 51.27
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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Related Compounds

(S)-1-((4-Bromobenzoyl)-L-valyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 126679902
(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 126678437
Bz(4-Br)-Val-Aze-Arg-CH2F
CID 126678536
(2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 126678603
(4S)-3-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1,3-oxazolidine-4-carboxamide
CID 126679424
(3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide
CID 126679640
Bz(4-CF3)-Val-Pro-Arg-CH2F
CID 126679674
Bz(4-Br)-Val-Pip-Arg-CH2F
CID 126679905
Bz(4-Br)-Chg-Pro-Arg-CH2F
CID 126679906
Bz(4-Br)-Val-Ser-Arg-CH2F
CID 126679908
Bz(3-Br)-Val-Pro-Arg-CH2F
CID 126679914
Bz-Val-Pro-Arg-CH2F
CID 126679917

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 126679910) is (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is HAGNKILLPGZJLE-BJLQDIEVSA-N. The full InChI is InChI=1S/C24H34BrFN6O4/c1-14(2)20(31-21(34)15-7-3-4-8-16(15)25)23(36)32-12-6-10-18(32)22(35)30-17(19(33)13-26)9-5-11-29-24(27)28/h3-4,7-8,14,17-18,20H,5-6,9-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 569.48 g/mol, XLogP of 1.27, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126679910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).