N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid

C88H121F3N22O18 — CID 73355616

About N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid

N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid (PubChem CID 73355616) has the molecular formula C88H121F3N22O18 and a molecular weight of 1832.07 g/mol. Its IUPAC name is N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 73355616
• Molecular Formula: C88H121F3N22O18
• Molecular Weight: 1832.07 g/mol
• Exact Mass: 1830.92
• IUPAC Name: N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid
• SMILES: NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C86H120N22O16.C2HF3O2/c87-37-46-108(47-40-92-71(109)33-35-73(111)94-42-49-121-53-55-123-51-44-98-85(119)106-81(88)96-38-13-23-69(77(113)100-57-61-25-29-63(30-26-61)59-102-83(90)117)104-79(115)75(65-15-5-1-6-16-65)66-17-7-2-8-18-66)48-41-93-72(110)34-36-74(112)95-43-50-122-54-56-124-52-45-99-86(120)107-82(89)97-39-14-24-70(78(114)101-58-62-27-31-64(32-28-62)60-103-84(91)118)105-80(116)76(67-19-9-3-10-20-67)68-21-11-4-12-22-68;3-2(4,5)1(6)7/h1-12,15-22,25-32,69-70,75-76H,13-14,23-24,33-60,87H2,(H,92,109)(H,93,110)(H,94,111)(H,95,112)(H,100,113)(H,101,114)(H,104,115)(H,105,116)(H3,90,102,117)(H3,91,103,118)(H4,88,96,98,106,119)(H4,89,97,99,107,120);(H,6,7)/t69-,70-;/m1./s1
• InChIKey: LBODTNMZCCOGSK-UDCAZBBNSA-N
• XLogP: 1.36
• TPSA: 605.54 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 58
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.07
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

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-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid (CID 73355616) is N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid is NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is LBODTNMZCCOGSK-UDCAZBBNSA-N. The full InChI is InChI=1S/C86H120N22O16.C2HF3O2/c87-37-46-108(47-40-92-71(109)33-35-73(111)94-42-49-121-53-55-123-51-44-98-85(119)106-81(88)96-38-13-23-69(77(113)100-57-61-25-29-63(30-26-61)59-102-83(90)117)104-79(115)75(65-15-5-1-6-16-65)66-17-7-2-8-18-66)48-41-93-72(110)34-36-74(112)95-43-50-122-54-56-124-52-45-99-86(120)107-82(89)97-39-14-24-70(78(114)101-58-62-27-31-64(32-28-62)60-103-84(91)118)105-80(116)76(67-19-9-3-10-20-67)68-21-11-4-12-22-68;3-2(4,5)1(6)7/h1-12,15-22,25-32,69-70,75-76H,13-14,23-24,33-60,87H2,(H,92,109)(H,93,110)(H,94,111)(H,95,112)(H,100,113)(H,101,114)(H,104,115)(H,105,116)(H3,90,102,117)(H3,91,103,118)(H4,88,96,98,106,119)(H4,89,97,99,107,120);(H,6,7)/t69-,70-;/m1./s1.

What are the key properties of N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid?

N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 1832.07 g/mol, XLogP of 1.36, 58 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73355616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).