(2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide

C30H47N5O6 — CID 158131526

IUPAC(2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide
SMILESCC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(C)C)C(C)C
InChIInChI=1S/C30H47N5O6/c1-18(2)26(35-28(40)22(14-20(5)37)12-9-13-33-30(31)32)25(38)16-23(17-36)29(41)34-24(27(39)19(3)4)15-21-10-7-6-8-11-21/h6-8,10-11,18-19,22-24,26,36H,9,12-17H2,1-5H3,(H,34,41)(H,35,40)(H4,31,32,33)/t22-,23+,24+,26+/m1/s1
InChIKeyPMZSLJJQVMOFPF-APFRJGHOSA-N
MW573.74 g/mol
LogP1.30
Rot. Bonds19

About (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide

(2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide (PubChem CID 158131526) has the molecular formula C30H47N5O6 and a molecular weight of 573.74 g/mol. Its IUPAC name is (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide.

Molecular Properties

Compound Name(2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide
PubChem CID158131526
Molecular FormulaC30H47N5O6
Molecular Weight573.74 g/mol
Exact Mass573.35
IUPAC Name(2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide
SMILESCC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(C)C)C(C)C
InChIInChI=1S/C30H47N5O6/c1-18(2)26(35-28(40)22(14-20(5)37)12-9-13-33-30(31)32)25(38)16-23(17-36)29(41)34-24(27(39)19(3)4)15-21-10-7-6-8-11-21/h6-8,10-11,18-19,22-24,26,36H,9,12-17H2,1-5H3,(H,34,41)(H,35,40)(H4,31,32,33)/t22-,23+,24+,26+/m1/s1
InChIKeyPMZSLJJQVMOFPF-APFRJGHOSA-N
XLogP1.30
TPSA194.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
CID 161242143
(2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide
CID 161235194
2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine
CID 160735647
(4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid
CID 58070978
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18245955
(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
CID 147909065
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18240157
methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18246058
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 102233535
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoic acid
CID 22657643

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide?
The IUPAC name of (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide (CID 158131526) is (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide.
What is the SMILES notation for (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide?
The canonical SMILES for (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide is CC(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(C)C)C(C)C.
What is the InChIKey of (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide?
The InChIKey is PMZSLJJQVMOFPF-APFRJGHOSA-N. The full InChI is InChI=1S/C30H47N5O6/c1-18(2)26(35-28(40)22(14-20(5)37)12-9-13-33-30(31)32)25(38)16-23(17-36)29(41)34-24(27(39)19(3)4)15-21-10-7-6-8-11-21/h6-8,10-11,18-19,22-24,26,36H,9,12-17H2,1-5H3,(H,34,41)(H,35,40)(H4,31,32,33)/t22-,23+,24+,26+/m1/s1.
What are the key properties of (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide?
(2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide has a molecular weight of 573.74 g/mol, XLogP of 1.30, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide is sourced from PubChem (CID 158131526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).