N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C106H202N26O15 — CID 157244403

About N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 157244403) has the molecular formula C106H202N26O15 and a molecular weight of 2080.95 g/mol. Its IUPAC name is N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 157244403
• Molecular Formula: C106H202N26O15
• Molecular Weight: 2080.95 g/mol
• Exact Mass: 2079.58
• IUPAC Name: N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)[C@H](NC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C.CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCC(C)=O
• InChI: InChI=1S/C57H111N7O6.C49H91N19O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-43-53(66)60-47-38-34-42-51(62-54(67)44-31-27-25-23-21-19-17-15-13-11-9-7-5-2)56(69)64-52(41-33-36-46-59)57(70)63-50(40-32-35-45-58)55(68)61-48-37-28-29-39-49(3)65;1-9-28(6)37(57-8)44(75)63-30(15-10-20-58-47(51)52)40(71)62-31(16-11-21-59-48(53)54)41(72)66-36(27(4)5)43(74)61-29(7)39(70)64-32(17-12-22-60-49(55)56)45(76)68-24-14-19-35(68)46(77)67-23-13-18-34(67)42(73)65-33(38(50)69)25-26(2)3/h50-52H,4-48,58-59H2,1-3H3,(H,60,66)(H,61,68)(H,62,67)(H,63,70)(H,64,69);26-37,57H,9-25H2,1-8H3,(H2,50,69)(H,61,74)(H,62,71)(H,63,75)(H,64,70)(H,65,73)(H,66,72)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t50-,51-,52-;28?,29-,30-,31-,32-,33-,34?,35?,36-,37-/m00/s1
• InChIKey: AVOWAFQXYPBVNK-RKTIDJKTSA-N
• XLogP: 7.09
• TPSA: 678.15 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 86
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.95
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

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-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 157244403) is N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CCC(C)[C@H](NC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C.CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCC(C)=O.

What is the InChIKey of N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is AVOWAFQXYPBVNK-RKTIDJKTSA-N. The full InChI is InChI=1S/C57H111N7O6.C49H91N19O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-43-53(66)60-47-38-34-42-51(62-54(67)44-31-27-25-23-21-19-17-15-13-11-9-7-5-2)56(69)64-52(41-33-36-46-59)57(70)63-50(40-32-35-45-58)55(68)61-48-37-28-29-39-49(3)65;1-9-28(6)37(57-8)44(75)63-30(15-10-20-58-47(51)52)40(71)62-31(16-11-21-59-48(53)54)41(72)66-36(27(4)5)43(74)61-29(7)39(70)64-32(17-12-22-60-49(55)56)45(76)68-24-14-19-35(68)46(77)67-23-13-18-34(67)42(73)65-33(38(50)69)25-26(2)3/h50-52H,4-48,58-59H2,1-3H3,(H,60,66)(H,61,68)(H,62,67)(H,63,70)(H,64,69);26-37,57H,9-25H2,1-8H3,(H2,50,69)(H,61,74)(H,62,71)(H,63,75)(H,64,70)(H,65,73)(H,66,72)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t50-,51-,52-;28?,29-,30-,31-,32-,33-,34?,35?,36-,37-/m00/s1.

What are the key properties of N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 2080.95 g/mol, XLogP of 7.09, 86 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157244403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).