(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide

C57H102N14O10 — CID 89349590

About (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide (PubChem CID 89349590) has the molecular formula C57H102N14O10 and a molecular weight of 1143.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
• PubChem CID: 89349590
• Molecular Formula: C57H102N14O10
• Molecular Weight: 1143.53 g/mol
• Exact Mass: 1142.79
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC
• InChI: InChI=1S/C57H102N14O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-49(74)65-38-50(75)66-47(37-40-27-29-41(72)30-28-40)56(81)70-45(31-32-48(60)73)54(79)69-43(23-18-20-33-58)52(77)68-44(24-19-21-34-59)53(78)71-46(36-39(2)3)55(80)67-42(51(76)63-4)25-22-35-64-57(61)62/h27-30,39,42-47,72H,5-26,31-38,58-59H2,1-4H3,(H2,60,73)(H,63,76)(H,65,74)(H,66,75)(H,67,80)(H,68,77)(H,69,79)(H,70,81)(H,71,78)(H4,61,62,64)/t42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: DJMBNNAOEWCESM-FQEQRRFLSA-N
• XLogP: 1.81
• TPSA: 412.56 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.53
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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 (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide (CID 89349590) is (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide?

The InChIKey is DJMBNNAOEWCESM-FQEQRRFLSA-N. The full InChI is InChI=1S/C57H102N14O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-49(74)65-38-50(75)66-47(37-40-27-29-41(72)30-28-40)56(81)70-45(31-32-48(60)73)54(79)69-43(23-18-20-33-58)52(77)68-44(24-19-21-34-59)53(78)71-46(36-39(2)3)55(80)67-42(51(76)63-4)25-22-35-64-57(61)62/h27-30,39,42-47,72H,5-26,31-38,58-59H2,1-4H3,(H2,60,73)(H,63,76)(H,65,74)(H,66,75)(H,67,80)(H,68,77)(H,69,79)(H,70,81)(H,71,78)(H4,61,62,64)/t42-,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide?

(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide has a molecular weight of 1143.53 g/mol, XLogP of 1.81, 47 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide is sourced from PubChem (CID 89349590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).