(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide

C36H69N13O8 — CID 101124389

About (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide (PubChem CID 101124389) has the molecular formula C36H69N13O8 and a molecular weight of 812.03 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide
• PubChem CID: 101124389
• Molecular Formula: C36H69N13O8
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.54
• IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C)C(N)=O
• InChI: InChI=1S/C36H69N13O8/c1-19(2)15-23(38)32(54)44-17-27(50)43-18-28(51)46-24(11-8-9-13-37)34(56)47-25(12-10-14-42-36(40)41)33(55)45-22(7)31(53)49-29(21(5)6)35(57)48-26(30(39)52)16-20(3)4/h19-26,29H,8-18,37-38H2,1-7H3,(H2,39,52)(H,43,50)(H,44,54)(H,45,55)(H,46,51)(H,47,56)(H,48,57)(H,49,53)(H4,40,41,42)/t22-,23-,24-,25-,26-,29-/m0/s1
• InChIKey: ICBLGIHBFDFQKX-WTWMNNMUSA-N
• XLogP: -3.59
• TPSA: 363.23 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide (CID 101124389) is (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C)C(N)=O.

What is the InChIKey of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide?

The InChIKey is ICBLGIHBFDFQKX-WTWMNNMUSA-N. The full InChI is InChI=1S/C36H69N13O8/c1-19(2)15-23(38)32(54)44-17-27(50)43-18-28(51)46-24(11-8-9-13-37)34(56)47-25(12-10-14-42-36(40)41)33(55)45-22(7)31(53)49-29(21(5)6)35(57)48-26(30(39)52)16-20(3)4/h19-26,29H,8-18,37-38H2,1-7H3,(H2,39,52)(H,43,50)(H,44,54)(H,45,55)(H,46,51)(H,47,56)(H,48,57)(H,49,53)(H4,40,41,42)/t22-,23-,24-,25-,26-,29-/m0/s1.

What are the key properties of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide?

(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide has a molecular weight of 812.03 g/mol, XLogP of -3.59, 28 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 101124389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).