(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide

C34H51FN12O6 — CID 10795103

IUPAC(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C34H51FN12O6/c1-18(2)14-25(30(51)44-24(28(37)49)4-3-13-42-33(38)39)46-32(53)27(16-20-7-11-22(12-8-20)43-34(40)41)47-31(52)26(45-29(50)23(36)17-48)15-19-5-9-21(35)10-6-19/h5-12,18,23-27,48H,3-4,13-17,36H2,1-2H3,(H2,37,49)(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyQXWIAHYEKZCIJY-IRGGMKSGSA-N
MW742.86 g/mol
LogP-2.64
Rot. Bonds21

About (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide (PubChem CID 10795103) has the molecular formula C34H51FN12O6 and a molecular weight of 742.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide
PubChem CID10795103
Molecular FormulaC34H51FN12O6
Molecular Weight742.86 g/mol
Exact Mass742.40
IUPAC Name(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C34H51FN12O6/c1-18(2)14-25(30(51)44-24(28(37)49)4-3-13-42-33(38)39)46-32(53)27(16-20-7-11-22(12-8-20)43-34(40)41)47-31(52)26(45-29(50)23(36)17-48)15-19-5-9-21(35)10-6-19/h5-12,18,23-27,48H,3-4,13-17,36H2,1-2H3,(H2,37,49)(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyQXWIAHYEKZCIJY-IRGGMKSGSA-N
XLogP-2.64
TPSA334.54 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 5-2.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

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'}

Analyze (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

Ufp-101
CID 25081457
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71735825
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71735826
H-Phe-Gly-Gly-Phe(4-F)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 10260917
H-Phe-Gly-Gly-Phe(2-F)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 10876990
H-Phe-Gly-Gly-Phe(3-F)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 11051525
H-Phe-Gly-Gly-Phe(4-NO2)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 25089553
(2S)-2-[[(2S)-2-[4-(diaminomethylideneamino)butanoylamino]-3-(4-nitrophenyl)propanoyl]-methylamino]-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
CID 44338049
Bn-Gly-Gly-Gly-Phe(4-F)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-Leu-Ala-Asn-Gln-NH2
CID 44388472
H-Phe(4-F)-Gly-Gly-Phe-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 162656512
cinnamoyl(E)-Phe(4-F)-Phe(4-guanidino)-Leu-Arg-Arg-NH2
CID 10350886
cinnamoyl(E)-Phe(4-F)-Phe(4-guanidino)-Leu-Arg-Orn(propionyl)(propionyl)-NH2
CID 10653465

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide (CID 10795103) is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide?
The InChIKey is QXWIAHYEKZCIJY-IRGGMKSGSA-N. The full InChI is InChI=1S/C34H51FN12O6/c1-18(2)14-25(30(51)44-24(28(37)49)4-3-13-42-33(38)39)46-32(53)27(16-20-7-11-22(12-8-20)43-34(40)41)47-31(52)26(45-29(50)23(36)17-48)15-19-5-9-21(35)10-6-19/h5-12,18,23-27,48H,3-4,13-17,36H2,1-2H3,(H2,37,49)(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide has a molecular weight of 742.86 g/mol, XLogP of -2.64, 21 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10795103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).