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

C24H34BrFN6O5 — CID 126679640

IUPAC(3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCOC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H34BrFN6O5/c1-14(2)20(31-21(34)15-5-7-16(25)8-6-15)23(36)32-10-11-37-13-18(32)22(35)30-17(19(33)12-26)4-3-9-29-24(27)28/h5-8,14,17-18,20H,3-4,9-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18-,20-/m0/s1
InChIKeyVPYYOKXRDQXRPD-BJLQDIEVSA-N
MW585.48 g/mol
LogP0.51
Rot. Bonds12

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

(3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide (PubChem CID 126679640) has the molecular formula C24H34BrFN6O5 and a molecular weight of 585.48 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide
PubChem CID126679640
Molecular FormulaC24H34BrFN6O5
Molecular Weight585.48 g/mol
Exact Mass584.18
IUPAC Name(3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCOC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H34BrFN6O5/c1-14(2)20(31-21(34)15-5-7-16(25)8-6-15)23(36)32-10-11-37-13-18(32)22(35)30-17(19(33)12-26)4-3-9-29-24(27)28/h5-8,14,17-18,20H,3-4,9-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18-,20-/m0/s1
InChIKeyVPYYOKXRDQXRPD-BJLQDIEVSA-N
XLogP0.51
TPSA169.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.48
LogP ≤ 50.51
H-Bond Donors ≤ 54
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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Related Compounds

(S)-1-((4-Bromobenzoyl)-L-valyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 126679902
Bz(4-Br)-Val-Aze-Arg-CH2F
CID 126678536
(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
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(2-Br)-Val-Pro-Arg-CH2F
CID 126679910
Bz(3-Br)-Val-Pro-Arg-CH2F
CID 126679914
Bz(4-Br)-Chg-Hyp-Arg-CH2F
CID 126680464
Bz(4-Br)-Val-Hyp-Arg-CH2F
CID 126680466
Bz(4-Br)-Chg-Ser-Arg-CH2F
CID 126680468
Bz(4-Br)-Cha-Pro-Arg-CH2F
CID 126678449

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide?
The IUPAC name of (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide (CID 126679640) is (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCOC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide?
The InChIKey is VPYYOKXRDQXRPD-BJLQDIEVSA-N. The full InChI is InChI=1S/C24H34BrFN6O5/c1-14(2)20(31-21(34)15-5-7-16(25)8-6-15)23(36)32-10-11-37-13-18(32)22(35)30-17(19(33)12-26)4-3-9-29-24(27)28/h5-8,14,17-18,20H,3-4,9-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18-,20-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide?
(3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide has a molecular weight of 585.48 g/mol, XLogP of 0.51, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide is sourced from PubChem (CID 126679640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).