(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid

C38H56N8O11 — CID 70093474

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 70093474) has the molecular formula C38H56N8O11 and a molecular weight of 800.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid
• PubChem CID: 70093474
• Molecular Formula: C38H56N8O11
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid
• SMILES: CCC(C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)C(C)CC
• InChI: InChI=1S/C38H56N8O11/c1-8-19(5)31(41-21(7)47)37(55)46-32(20(6)9-2)36(54)43-25(14-22-17-40-24-13-11-10-12-23(22)24)33(51)42-26(16-29(49)50)34(52)45-30(18(3)4)35(53)44-27(38(56)57)15-28(39)48/h10-13,17-20,25-27,30-32,40H,8-9,14-16H2,1-7H3,(H2,39,48)(H,41,47)(H,42,51)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H,49,50)(H,56,57)/t19?,20?,25-,26-,27-,30-,31-,32-/m0/s1
• InChIKey: RYPUKOCYGRCLNX-MQTGPPIJSA-N
• XLogP: -0.18
• TPSA: 308.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid (CID 70093474) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid is CCC(C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)C(C)CC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid?

The InChIKey is RYPUKOCYGRCLNX-MQTGPPIJSA-N. The full InChI is InChI=1S/C38H56N8O11/c1-8-19(5)31(41-21(7)47)37(55)46-32(20(6)9-2)36(54)43-25(14-22-17-40-24-13-11-10-12-23(22)24)33(51)42-26(16-29(49)50)34(52)45-30(18(3)4)35(53)44-27(38(56)57)15-28(39)48/h10-13,17-20,25-27,30-32,40H,8-9,14-16H2,1-7H3,(H2,39,48)(H,41,47)(H,42,51)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H,49,50)(H,56,57)/t19?,20?,25-,26-,27-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 800.91 g/mol, XLogP of -0.18, 23 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 70093474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).