N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide

C30H52N7O7PS — CID 10604617

About N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide

N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide (PubChem CID 10604617) has the molecular formula C30H52N7O7PS and a molecular weight of 685.83 g/mol. Its IUPAC name is N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide.

Molecular Properties

• Compound Name: N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide
• PubChem CID: 10604617
• Molecular Formula: C30H52N7O7PS
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.34
• IUPAC Name: N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide
• SMILES: CCOP(=O)(CCC(=O)NCCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1)OCC
• InChI: InChI=1S/C30H52N7O7PS/c1-4-43-45(40,44-5-2)19-14-27(38)33-16-11-23-12-17-37(18-13-23)29(39)25(9-7-15-34-30(31)32)36-46(41,42)26-10-6-8-24-20-22(3)21-35-28(24)26/h6,8,10,22-23,25,35-36H,4-5,7,9,11-21H2,1-3H3,(H,33,38)(H4,31,32,34)/t22?,25-/m0/s1
• InChIKey: PXXGJRVTFOVDEF-TUXUZCGSSA-N
• XLogP: 2.39
• TPSA: 207.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide?

The IUPAC name of N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide (CID 10604617) is N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide.

What is the SMILES notation for N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide?

The canonical SMILES for N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide is CCOP(=O)(CCC(=O)NCCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1)OCC.

What is the InChIKey of N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide?

The InChIKey is PXXGJRVTFOVDEF-TUXUZCGSSA-N. The full InChI is InChI=1S/C30H52N7O7PS/c1-4-43-45(40,44-5-2)19-14-27(38)33-16-11-23-12-17-37(18-13-23)29(39)25(9-7-15-34-30(31)32)36-46(41,42)26-10-6-8-24-20-22(3)21-35-28(24)26/h6,8,10,22-23,25,35-36H,4-5,7,9,11-21H2,1-3H3,(H,33,38)(H4,31,32,34)/t22?,25-/m0/s1.

What are the key properties of N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide?

N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide has a molecular weight of 685.83 g/mol, XLogP of 2.39, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide is sourced from PubChem (CID 10604617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).