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

C106H202N26O15 — CID 162261091

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

1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide (PubChem CID 162261091) has the molecular formula C106H202N26O15 and a molecular weight of 2080.95 g/mol. Its IUPAC name is 1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide.

Molecular Properties

• Compound Name: 1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
• PubChem CID: 162261091
• Molecular Formula: C106H202N26O15
• Molecular Weight: 2080.95 g/mol
• Exact Mass: 2079.58
• IUPAC Name: 1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
• SMILES: CCC(C)[C@H](NC(C)=O)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
• InChI: InChI=1S/C56H111N7O5.C50H91N19O10/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-43-52(64)59-47-39-35-42-50(61-53(65)44-32-30-28-26-24-22-20-18-16-14-11-8-5-2)55(67)63-51(41-34-37-46-58)56(68)62-49(40-33-36-45-57)54(66)60-48-38-12-9-6-3;1-9-28(6)38(62-30(8)70)45(77)64-31(15-10-20-58-48(52)53)41(73)63-32(16-11-21-59-49(54)55)42(74)67-37(27(4)5)44(76)61-29(7)40(72)65-33(17-12-22-60-50(56)57)46(78)69-24-14-19-36(69)47(79)68-23-13-18-35(68)43(75)66-34(39(51)71)25-26(2)3/h49-51H,4-48,57-58H2,1-3H3,(H,59,64)(H,60,66)(H,61,65)(H,62,68)(H,63,67);26-29,31-38H,9-25H2,1-8H3,(H2,51,71)(H,61,76)(H,62,70)(H,63,73)(H,64,77)(H,65,72)(H,66,75)(H,67,74)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t49-,50-,51-;28?,29-,31-,32-,33-,34-,35?,36?,37-,38-/m00/s1
• InChIKey: ZZGLQCXVHFFXOJ-TVEKPFOISA-N
• XLogP: 7.44
• TPSA: 678.15 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 85
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.95
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide (CID 162261091) is 1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide.

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

The canonical SMILES for 1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide is CCC(C)[C@H](NC(C)=O)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.

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

The InChIKey is ZZGLQCXVHFFXOJ-TVEKPFOISA-N. The full InChI is InChI=1S/C56H111N7O5.C50H91N19O10/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-43-52(64)59-47-39-35-42-50(61-53(65)44-32-30-28-26-24-22-20-18-16-14-11-8-5-2)55(67)63-51(41-34-37-46-58)56(68)62-49(40-33-36-45-57)54(66)60-48-38-12-9-6-3;1-9-28(6)38(62-30(8)70)45(77)64-31(15-10-20-58-48(52)53)41(73)63-32(16-11-21-59-49(54)55)42(74)67-37(27(4)5)44(76)61-29(7)40(72)65-33(17-12-22-60-50(56)57)46(78)69-24-14-19-36(69)47(79)68-23-13-18-35(68)43(75)66-34(39(51)71)25-26(2)3/h49-51H,4-48,57-58H2,1-3H3,(H,59,64)(H,60,66)(H,61,65)(H,62,68)(H,63,67);26-29,31-38H,9-25H2,1-8H3,(H2,51,71)(H,61,76)(H,62,70)(H,63,73)(H,64,77)(H,65,72)(H,66,75)(H,67,74)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t49-,50-,51-;28?,29-,31-,32-,33-,34-,35?,36?,37-,38-/m00/s1.

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

1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide has a molecular weight of 2080.95 g/mol, XLogP of 7.44, 85 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 162261091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).