N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

C78H127N15O19S — CID 123377818

About N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (PubChem CID 123377818) has the molecular formula C78H127N15O19S and a molecular weight of 1611.03 g/mol. Its IUPAC name is N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

• Compound Name: N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• PubChem CID: 123377818
• Molecular Formula: C78H127N15O19S
• Molecular Weight: 1611.03 g/mol
• Exact Mass: 1609.92
• IUPAC Name: N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• SMILES: CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(NCCNC(=O)C(N)CCCNC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O)NC(=O)C2CCCN2C(=O)C(C(O)CCN)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O
• InChI: InChI=1S/C78H127N15O19S/c1-8-46(4)39-47(5)20-14-11-9-10-12-17-25-62(100)85-57-42-61(99)68(81-34-35-83-69(103)53(80)23-18-33-82-70(104)56(40-49-21-15-13-16-22-49)87-72(106)55(38-45(2)3)86-71(105)54(84-44-94)31-37-113-7)91-74(108)58-24-19-36-92(58)78(112)64(60(98)30-32-79)89-76(110)65(67(102)66(101)50-26-28-51(96)29-27-50)90-75(109)59-41-52(97)43-93(59)77(111)63(48(6)95)88-73(57)107/h13,15-16,21-22,26-29,44-48,52-61,63-68,81,95-99,101-102H,8-12,14,17-20,23-25,30-43,79-80H2,1-7H3,(H,82,104)(H,83,103)(H,84,94)(H,85,100)(H,86,105)(H,87,106)(H,88,107)(H,89,110)(H,90,109)(H,91,108)
• InChIKey: MJLDPOFSVSHRRK-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 537.30 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.03
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The IUPAC name of N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (CID 123377818) is N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

What is the SMILES notation for N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The canonical SMILES for N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(NCCNC(=O)C(N)CCCNC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O)NC(=O)C2CCCN2C(=O)C(C(O)CCN)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O.

What is the InChIKey of N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The InChIKey is MJLDPOFSVSHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H127N15O19S/c1-8-46(4)39-47(5)20-14-11-9-10-12-17-25-62(100)85-57-42-61(99)68(81-34-35-83-69(103)53(80)23-18-33-82-70(104)56(40-49-21-15-13-16-22-49)87-72(106)55(38-45(2)3)86-71(105)54(84-44-94)31-37-113-7)91-74(108)58-24-19-36-92(58)78(112)64(60(98)30-32-79)89-76(110)65(67(102)66(101)50-26-28-51(96)29-27-50)90-75(109)59-41-52(97)43-93(59)77(111)63(48(6)95)88-73(57)107/h13,15-16,21-22,26-29,44-48,52-61,63-68,81,95-99,101-102H,8-12,14,17-20,23-25,30-43,79-80H2,1-7H3,(H,82,104)(H,83,103)(H,84,94)(H,85,100)(H,86,105)(H,87,106)(H,88,107)(H,89,110)(H,90,109)(H,91,108).

What are the key properties of N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide has a molecular weight of 1611.03 g/mol, XLogP of -1.78, 43 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[21-[2-[[2-amino-5-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]ethylamino]-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20-dihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 123377818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).