(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide

C57H88N14O9 — CID 134146613

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 134146613) has the molecular formula C57H88N14O9 and a molecular weight of 1113.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 134146613
• Molecular Formula: C57H88N14O9
• Molecular Weight: 1113.42 g/mol
• Exact Mass: 1112.69
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C57H88N14O9/c1-32(2)47(50(61)73)70-53(76)44(24-14-17-27-60)65-54(77)45(28-36-30-62-40-20-10-8-18-38(36)40)68-51(74)43(23-13-16-26-59)67-57(80)49(34(5)6)71-55(78)46(29-37-31-63-41-21-11-9-19-39(37)41)69-52(75)42(22-12-15-25-58)66-56(79)48(33(3)4)64-35(7)72/h8-11,18-21,30-34,42-49,62-63H,12-17,22-29,58-60H2,1-7H3,(H2,61,73)(H,64,72)(H,65,77)(H,66,79)(H,67,80)(H,68,74)(H,69,75)(H,70,76)(H,71,78)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: RFDLIINXALANCP-XJIZABAQSA-N
• XLogP: 1.17
• TPSA: 385.53 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.42
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide (CID 134146613) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide is CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is RFDLIINXALANCP-XJIZABAQSA-N. The full InChI is InChI=1S/C57H88N14O9/c1-32(2)47(50(61)73)70-53(76)44(24-14-17-27-60)65-54(77)45(28-36-30-62-40-20-10-8-18-38(36)40)68-51(74)43(23-13-16-26-59)67-57(80)49(34(5)6)71-55(78)46(29-37-31-63-41-21-11-9-19-39(37)41)69-52(75)42(22-12-15-25-58)66-56(79)48(33(3)4)64-35(7)72/h8-11,18-21,30-34,42-49,62-63H,12-17,22-29,58-60H2,1-7H3,(H2,61,73)(H,64,72)(H,65,77)(H,66,79)(H,67,80)(H,68,74)(H,69,75)(H,70,76)(H,71,78)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 1113.42 g/mol, XLogP of 1.17, 35 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 134146613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).