2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine

C31H46N10O4 — CID 118712254

About 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine

2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine (PubChem CID 118712254) has the molecular formula C31H46N10O4 and a molecular weight of 622.78 g/mol. Its IUPAC name is 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine
• PubChem CID: 118712254
• Molecular Formula: C31H46N10O4
• Molecular Weight: 622.78 g/mol
• Exact Mass: 622.37
• IUPAC Name: 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C31H46N10O4/c32-30(33)37-16-6-10-23-28(44)40-24(11-7-17-38-31(34)35)29(45)41-25(27(43)36-15-5-1-2-12-26(42)39-23)19-20-13-14-21-8-3-4-9-22(21)18-20/h3-4,8-9,13-14,18,23-25H,1-2,5-7,10-12,15-17,19H2,(H,36,43)(H,39,42)(H,40,44)(H,41,45)(H4,32,33,37)(H4,34,35,38)/t23-,24+,25+/m1/s1
• InChIKey: ZZNJBCCQXVZHMT-DSITVLBTSA-N
• XLogP: -0.37
• TPSA: 245.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.78
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine (CID 118712254) is 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine?

The InChIKey is ZZNJBCCQXVZHMT-DSITVLBTSA-N. The full InChI is InChI=1S/C31H46N10O4/c32-30(33)37-16-6-10-23-28(44)40-24(11-7-17-38-31(34)35)29(45)41-25(27(43)36-15-5-1-2-12-26(42)39-23)19-20-13-14-21-8-3-4-9-22(21)18-20/h3-4,8-9,13-14,18,23-25H,1-2,5-7,10-12,15-17,19H2,(H,36,43)(H,39,42)(H,40,44)(H,41,45)(H4,32,33,37)(H4,34,35,38)/t23-,24+,25+/m1/s1.

What are the key properties of 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine?

2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine has a molecular weight of 622.78 g/mol, XLogP of -0.37, 10 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine is sourced from PubChem (CID 118712254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).