N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide

C44H61N13O8 — CID 73346549

About N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide

N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide (PubChem CID 73346549) has the molecular formula C44H61N13O8 and a molecular weight of 900.05 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide
• PubChem CID: 73346549
• Molecular Formula: C44H61N13O8
• Molecular Weight: 900.05 g/mol
• Exact Mass: 899.48
• IUPAC Name: N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide
• SMILES: NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
• InChI: InChI=1S/C44H61N13O8/c45-21-23-48-35(58)17-18-36(59)49-24-25-50-37(60)19-20-38(61)51-26-27-53-44(65)57-42(46)52-22-7-12-34(40(62)54-28-30-13-15-31(16-14-30)29-55-43(47)64)56-41(63)39(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,13-16,34,39H,7,12,17-29,45H2,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,54,62)(H,56,63)(H3,47,55,64)(H4,46,52,53,57,65)/t34-/m0/s1
• InChIKey: KTYNJUNXEIQNGS-UMSFTDKQSA-N
• XLogP: -0.83
• TPSA: 335.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.05
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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 N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide?

The IUPAC name of N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide (CID 73346549) is N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide.

What is the SMILES notation for N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide?

The canonical SMILES for N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide is NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.

What is the InChIKey of N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide?

The InChIKey is KTYNJUNXEIQNGS-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H61N13O8/c45-21-23-48-35(58)17-18-36(59)49-24-25-50-37(60)19-20-38(61)51-26-27-53-44(65)57-42(46)52-22-7-12-34(40(62)54-28-30-13-15-31(16-14-30)29-55-43(47)64)56-41(63)39(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,13-16,34,39H,7,12,17-29,45H2,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,54,62)(H,56,63)(H3,47,55,64)(H4,46,52,53,57,65)/t34-/m0/s1.

What are the key properties of N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide?

N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide has a molecular weight of 900.05 g/mol, XLogP of -0.83, 27 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide is sourced from PubChem (CID 73346549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).