[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium

C36H38N5O5+ — CID 143297262

IUPAC[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1cc(CN2C(=O)N(Cc3cccc(C(=O)O)c3)[C@]3(CC3c3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1N
InChIInChI=1S/C36H37N5O5/c37-29-15-14-24(17-27(29)33(38)39)20-40-30(18-22-8-3-1-4-9-22)31(42)32(43)36(19-28(36)25-11-5-2-6-12-25)41(35(40)46)21-23-10-7-13-26(16-23)34(44)45/h1-17,28,30-32,42-43H,18-21,37H2,(H3,38,39)(H,44,45)/p+1/t28?,30-,31+,32-,36+/m1/s1
InChIKeyBNMKYKQYCOALKO-QKKKPDPGSA-O
MW620.73 g/mol
LogP2.13
Rot. Bonds9

About [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium

[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium (PubChem CID 143297262) has the molecular formula C36H38N5O5+ and a molecular weight of 620.73 g/mol. Its IUPAC name is [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium
PubChem CID143297262
Molecular FormulaC36H38N5O5+
Molecular Weight620.73 g/mol
Exact Mass620.29
IUPAC Name[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1cc(CN2C(=O)N(Cc3cccc(C(=O)O)c3)[C@]3(CC3c3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1N
InChIInChI=1S/C36H37N5O5/c37-29-15-14-24(17-27(29)33(38)39)20-40-30(18-22-8-3-1-4-9-22)31(42)32(43)36(19-28(36)25-11-5-2-6-12-25)41(35(40)46)21-23-10-7-13-26(16-23)34(44)45/h1-17,28,30-32,42-43H,18-21,37H2,(H3,38,39)(H,44,45)/p+1/t28?,30-,31+,32-,36+/m1/s1
InChIKeyBNMKYKQYCOALKO-QKKKPDPGSA-O
XLogP2.13
TPSA178.94 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium 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,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one
CID 142824004
2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide
CID 143072897
3-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]benzoic acid
CID 70930697
3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
CID 142824562
3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide
CID 143072814
(3aS,8R,8aS)-2'-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-5,7-bis[(3-nitrophenyl)methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
CID 142823637
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
CID 102317126
3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 5327563
(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
CID 143297287
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
CID 21146999
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587

Frequently Asked Questions

What is the IUPAC name of [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium?
The IUPAC name of [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium (CID 143297262) is [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium?
The canonical SMILES for [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium is NC(=[NH2+])c1cc(CN2C(=O)N(Cc3cccc(C(=O)O)c3)[C@]3(CC3c3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1N.
What is the InChIKey of [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium?
The InChIKey is BNMKYKQYCOALKO-QKKKPDPGSA-O. The full InChI is InChI=1S/C36H37N5O5/c37-29-15-14-24(17-27(29)33(38)39)20-40-30(18-22-8-3-1-4-9-22)31(42)32(43)36(19-28(36)25-11-5-2-6-12-25)41(35(40)46)21-23-10-7-13-26(16-23)34(44)45/h1-17,28,30-32,42-43H,18-21,37H2,(H3,38,39)(H,44,45)/p+1/t28?,30-,31+,32-,36+/m1/s1.
What are the key properties of [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium?
[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium has a molecular weight of 620.73 g/mol, XLogP of 2.13, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium is sourced from PubChem (CID 143297262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).