N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide

C22H23N7O3 — CID 54480124

IUPACN-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N(C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CN)c2ccccc2)c1
InChIInChI=1S/C22H23N7O3/c23-11-19(30)28-18(10-16-12-26-13-27-16)22(32)29(17-7-2-1-3-8-17)21(31)15-6-4-5-14(9-15)20(24)25/h1-9,12-13,18H,10-11,23H2,(H3,24,25)(H,26,27)(H,28,30)/t18-/m1/s1
InChIKeyXOKLWAZRGSMODJ-GOSISDBHSA-N
MW433.47 g/mol
LogP0.55
Rot. Bonds8

About N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide

N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide (PubChem CID 54480124) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide
PubChem CID54480124
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC NameN-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N(C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CN)c2ccccc2)c1
InChIInChI=1S/C22H23N7O3/c23-11-19(30)28-18(10-16-12-26-13-27-16)22(32)29(17-7-2-1-3-8-17)21(31)15-6-4-5-14(9-15)20(24)25/h1-9,12-13,18H,10-11,23H2,(H3,24,25)(H,26,27)(H,28,30)/t18-/m1/s1
InChIKeyXOKLWAZRGSMODJ-GOSISDBHSA-N
XLogP0.55
TPSA171.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18490021
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid
CID 141162601
2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135238695
2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70278599
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 145455627
(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145455580
3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide
CID 23368243
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18485684
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18486603
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide
CID 122222910
3-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18487954

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide?
The IUPAC name of N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide (CID 54480124) is N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide.
What is the SMILES notation for N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide?
The canonical SMILES for N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide is [H]/N=C(\N)c1cccc(C(=O)N(C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CN)c2ccccc2)c1.
What is the InChIKey of N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide?
The InChIKey is XOKLWAZRGSMODJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N7O3/c23-11-19(30)28-18(10-16-12-26-13-27-16)22(32)29(17-7-2-1-3-8-17)21(31)15-6-4-5-14(9-15)20(24)25/h1-9,12-13,18H,10-11,23H2,(H3,24,25)(H,26,27)(H,28,30)/t18-/m1/s1.
What are the key properties of N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide?
N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide has a molecular weight of 433.47 g/mol, XLogP of 0.55, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide is sourced from PubChem (CID 54480124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).