(N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate

C40H73N9O8 — CID 170030943

About (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate

(N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate (PubChem CID 170030943) has the molecular formula C40H73N9O8 and a molecular weight of 808.08 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate
• PubChem CID: 170030943
• Molecular Formula: C40H73N9O8
• Molecular Weight: 808.08 g/mol
• Exact Mass: 807.56
• IUPAC Name: (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O/C(=N\C1CCCCC1)NC1CCCCC1
• InChI: InChI=1S/C40H73N9O8/c1-27(2)24-32(49-39(55)57-40(3,4)5)36(53)48-30(20-12-14-22-41)35(52)44-25-33(50)43-26-34(51)47-31(21-13-15-23-42)37(54)56-38(45-28-16-8-6-9-17-28)46-29-18-10-7-11-19-29/h27-32H,6-26,41-42H2,1-5H3,(H,43,50)(H,44,52)(H,45,46)(H,47,51)(H,48,53)(H,49,55)/t30-,31+,32+/m1/s1
• InChIKey: IBVKVGGDECSSBA-RTOKGZNSSA-N
• XLogP: 2.54
• TPSA: 257.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.08
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	8
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 (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate (CID 170030943) is (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O/C(=N\C1CCCCC1)NC1CCCCC1.

What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate?

The InChIKey is IBVKVGGDECSSBA-RTOKGZNSSA-N. The full InChI is InChI=1S/C40H73N9O8/c1-27(2)24-32(49-39(55)57-40(3,4)5)36(53)48-30(20-12-14-22-41)35(52)44-25-33(50)43-26-34(51)47-31(21-13-15-23-42)37(54)56-38(45-28-16-8-6-9-17-28)46-29-18-10-7-11-19-29/h27-32H,6-26,41-42H2,1-5H3,(H,43,50)(H,44,52)(H,45,46)(H,47,51)(H,48,53)(H,49,55)/t30-,31+,32+/m1/s1.

What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate?

(N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate has a molecular weight of 808.08 g/mol, XLogP of 2.54, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (N,N'-dicyclohexylcarbamimidoyl) (2S)-6-amino-2-[[2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 170030943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).