(4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide

C40H71N11O5 — CID 59584877

About (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide

(4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide (PubChem CID 59584877) has the molecular formula C40H71N11O5 and a molecular weight of 786.08 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide
• PubChem CID: 59584877
• Molecular Formula: C40H71N11O5
• Molecular Weight: 786.08 g/mol
• Exact Mass: 785.56
• IUPAC Name: (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide
• SMILES: CC(=O)N[C@H](CNC(=O)N[C@@H](CCCCN)CNC(=O)N[C@H](CNC(=O)N[C@H](CCC(=O)N[C@H](C)CCCCN)C(C)C)Cc1c[nH]c2ccccc12)C(C)C
• InChI: InChI=1S/C40H71N11O5/c1-26(2)34(17-18-37(53)47-28(5)13-9-11-19-41)51-40(56)45-24-32(21-30-22-43-35-16-8-7-15-33(30)35)50-38(54)44-23-31(14-10-12-20-42)49-39(55)46-25-36(27(3)4)48-29(6)52/h7-8,15-16,22,26-28,31-32,34,36,43H,9-14,17-21,23-25,41-42H2,1-6H3,(H,47,53)(H,48,52)(H2,44,50,54)(H2,45,51,56)(H2,46,49,55)/t28-,31+,32+,34-,36-/m1/s1
• InChIKey: HZSZRQCFSCVQDC-RCJHYRABSA-N
• XLogP: 3.07
• TPSA: 249.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.08
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide?

The IUPAC name of (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide (CID 59584877) is (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide.

What is the SMILES notation for (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide?

The canonical SMILES for (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide is CC(=O)N[C@H](CNC(=O)N[C@@H](CCCCN)CNC(=O)N[C@H](CNC(=O)N[C@H](CCC(=O)N[C@H](C)CCCCN)C(C)C)Cc1c[nH]c2ccccc12)C(C)C.

What is the InChIKey of (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide?

The InChIKey is HZSZRQCFSCVQDC-RCJHYRABSA-N. The full InChI is InChI=1S/C40H71N11O5/c1-26(2)34(17-18-37(53)47-28(5)13-9-11-19-41)51-40(56)45-24-32(21-30-22-43-35-16-8-7-15-33(30)35)50-38(54)44-23-31(14-10-12-20-42)49-39(55)46-25-36(27(3)4)48-29(6)52/h7-8,15-16,22,26-28,31-32,34,36,43H,9-14,17-21,23-25,41-42H2,1-6H3,(H,47,53)(H,48,52)(H2,44,50,54)(H2,45,51,56)(H2,46,49,55)/t28-,31+,32+,34-,36-/m1/s1.

What are the key properties of (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide?

(4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide has a molecular weight of 786.08 g/mol, XLogP of 3.07, 26 rotatable bonds, 11 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 59584877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).