N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide

C70H128Cl2N10O7 — CID 20576114

About N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide

N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide (PubChem CID 20576114) has the molecular formula C70H128Cl2N10O7 and a molecular weight of 1292.76 g/mol. Its IUPAC name is N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
• PubChem CID: 20576114
• Molecular Formula: C70H128Cl2N10O7
• Molecular Weight: 1292.76 g/mol
• Exact Mass: 1290.93
• IUPAC Name: N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(N)=O
• InChI: InChI=1S/C70H128Cl2N10O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-43-64(83)76-55-36-32-42-61(78-66(85)44-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68(87)80-63(41-30-34-53-74)70(89)81-62(40-29-33-52-73)69(88)79-60(67(75)86)39-31-35-54-77-65(84)45-37-38-58-46-48-59(49-47-58)82(56-50-71)57-51-72/h46-49,60-63H,3-45,50-57,73-74H2,1-2H3,(H2,75,86)(H,76,83)(H,77,84)(H,78,85)(H,79,88)(H,80,87)(H,81,89)
• InChIKey: RWJXELDOXDRBAS-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 272.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 63
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.76
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide?

The IUPAC name of N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide (CID 20576114) is N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide.

What is the SMILES notation for N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide?

The canonical SMILES for N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(N)=O.

What is the InChIKey of N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide?

The InChIKey is RWJXELDOXDRBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H128Cl2N10O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-43-64(83)76-55-36-32-42-61(78-66(85)44-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68(87)80-63(41-30-34-53-74)70(89)81-62(40-29-33-52-73)69(88)79-60(67(75)86)39-31-35-54-77-65(84)45-37-38-58-46-48-59(49-47-58)82(56-50-71)57-51-72/h46-49,60-63H,3-45,50-57,73-74H2,1-2H3,(H2,75,86)(H,76,83)(H,77,84)(H,78,85)(H,79,88)(H,80,87)(H,81,89).

What are the key properties of N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide?

N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide has a molecular weight of 1292.76 g/mol, XLogP of 12.51, 63 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 20576114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).