(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate

C48H63N7O8 — CID 159886087

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(OCCNC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)OCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C48H63N7O8/c49-23-7-4-12-38(30-43(56)42(14-6-9-25-51)55-47(59)39(13-5-8-24-50)31-44(57)62-32-33-10-2-1-3-11-33)46(58)54-26-27-61-40-20-17-34(18-21-40)48(60)63-41-22-19-35-28-37(45(52)53)16-15-36(35)29-41/h1-3,10-11,15-22,28-29,38-39,42H,4-9,12-14,23-27,30-32,49-51H2,(H3,52,53)(H,54,58)(H,55,59)/t38-,39-,42+/m1/s1
InChIKeySAAHCRBXLPPYFC-NMFYYOJSSA-N
MW866.07 g/mol
LogP5.03
Rot. Bonds29

About (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate

(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate (PubChem CID 159886087) has the molecular formula C48H63N7O8 and a molecular weight of 866.07 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate
PubChem CID159886087
Molecular FormulaC48H63N7O8
Molecular Weight866.07 g/mol
Exact Mass865.47
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(OCCNC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)OCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C48H63N7O8/c49-23-7-4-12-38(30-43(56)42(14-6-9-25-51)55-47(59)39(13-5-8-24-50)31-44(57)62-32-33-10-2-1-3-11-33)46(58)54-26-27-61-40-20-17-34(18-21-40)48(60)63-41-22-19-35-28-37(45(52)53)16-15-36(35)29-41/h1-3,10-11,15-22,28-29,38-39,42H,4-9,12-14,23-27,30-32,49-51H2,(H3,52,53)(H,54,58)(H,55,59)/t38-,39-,42+/m1/s1
InChIKeySAAHCRBXLPPYFC-NMFYYOJSSA-N
XLogP5.03
TPSA265.03 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500866.07
LogP ≤ 55.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate with MolForge

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid
CID 159498051
2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134379721
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate
CID 58560552
benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate
CID 159527031
(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide
CID 160818875
(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
CID 134379674
5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
CID 59687925
7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride
CID 70048929
2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate
CID 163674950

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate (CID 159886087) is (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(OCCNC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)OCc4ccccc4)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate?
The InChIKey is SAAHCRBXLPPYFC-NMFYYOJSSA-N. The full InChI is InChI=1S/C48H63N7O8/c49-23-7-4-12-38(30-43(56)42(14-6-9-25-51)55-47(59)39(13-5-8-24-50)31-44(57)62-32-33-10-2-1-3-11-33)46(58)54-26-27-61-40-20-17-34(18-21-40)48(60)63-41-22-19-35-28-37(45(52)53)16-15-36(35)29-41/h1-3,10-11,15-22,28-29,38-39,42H,4-9,12-14,23-27,30-32,49-51H2,(H3,52,53)(H,54,58)(H,55,59)/t38-,39-,42+/m1/s1.
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate?
(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate has a molecular weight of 866.07 g/mol, XLogP of 5.03, 29 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate is sourced from PubChem (CID 159886087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).