2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine

C36H48N12O5 — CID 71592190

IUPAC2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1/N=C(/N)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIInChI=1S/C36H48N12O5/c37-31-26(7-3-15-42-35(38)39)47-34(53)29(18-21-10-13-25(49)14-11-21)45-30(50)20-44-32(51)28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(46-31)8-4-16-43-36(40)41/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,46)(H,44,51)(H,45,50)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29-/m0/s1
InChIKeySNHQHQGHQSDXQW-DZUOILHNSA-N
MW728.86 g/mol
LogP-1.25
Rot. Bonds12

About 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine

2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine (PubChem CID 71592190) has the molecular formula C36H48N12O5 and a molecular weight of 728.86 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine
PubChem CID71592190
Molecular FormulaC36H48N12O5
Molecular Weight728.86 g/mol
Exact Mass728.39
IUPAC Name2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1/N=C(/N)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIInChI=1S/C36H48N12O5/c37-31-26(7-3-15-42-35(38)39)47-34(53)29(18-21-10-13-25(49)14-11-21)45-30(50)20-44-32(51)28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(46-31)8-4-16-43-36(40)41/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,46)(H,44,51)(H,45,50)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29-/m0/s1
InChIKeySNHQHQGHQSDXQW-DZUOILHNSA-N
XLogP-1.25
TPSA303.81 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 5-1.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine (CID 71592190) is 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1/N=C(/N)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.
What is the InChIKey of 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine?
The InChIKey is SNHQHQGHQSDXQW-DZUOILHNSA-N. The full InChI is InChI=1S/C36H48N12O5/c37-31-26(7-3-15-42-35(38)39)47-34(53)29(18-21-10-13-25(49)14-11-21)45-30(50)20-44-32(51)28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(46-31)8-4-16-43-36(40)41/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,46)(H,44,51)(H,45,50)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29-/m0/s1.
What are the key properties of 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine?
2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine has a molecular weight of 728.86 g/mol, XLogP of -1.25, 12 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5S,8S,14S)-3-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-3-en-2-yl]propyl]guanidine is sourced from PubChem (CID 71592190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).