(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid

C23H29N7O5 — CID 69203193

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)/N=N/c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C23H29N7O5/c1-35-17-11-9-15(10-12-17)14-19(28-23(34)30-29-16-6-3-2-4-7-16)20(31)27-18(21(32)33)8-5-13-26-22(24)25/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,27,31)(H,28,34)(H,32,33)(H4,24,25,26)/b30-29+/t18-,19-/m0/s1
InChIKeyGSBXDQBLOMMVQR-UNIQPNKISA-N
MW483.53 g/mol
LogP1.72
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid (PubChem CID 69203193) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid
PubChem CID69203193
Molecular FormulaC23H29N7O5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)/N=N/c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C23H29N7O5/c1-35-17-11-9-15(10-12-17)14-19(28-23(34)30-29-16-6-3-2-4-7-16)20(31)27-18(21(32)33)8-5-13-26-22(24)25/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,27,31)(H,28,34)(H,32,33)(H4,24,25,26)/b30-29+/t18-,19-/m0/s1
InChIKeyGSBXDQBLOMMVQR-UNIQPNKISA-N
XLogP1.72
TPSA193.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid 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

2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10164054
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59754646
2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid
CID 59754638
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 10184880
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
2-[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18237739
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(ethylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 11725379
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid (CID 69203193) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid is COc1ccc(C[C@H](NC(=O)/N=N/c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid?
The InChIKey is GSBXDQBLOMMVQR-UNIQPNKISA-N. The full InChI is InChI=1S/C23H29N7O5/c1-35-17-11-9-15(10-12-17)14-19(28-23(34)30-29-16-6-3-2-4-7-16)20(31)27-18(21(32)33)8-5-13-26-22(24)25/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,27,31)(H,28,34)(H,32,33)(H4,24,25,26)/b30-29+/t18-,19-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid has a molecular weight of 483.53 g/mol, XLogP of 1.72, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 69203193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).