(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

C41H54N10O9 — CID 10930867

About (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 10930867) has the molecular formula C41H54N10O9 and a molecular weight of 830.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 10930867
• Molecular Formula: C41H54N10O9
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.41
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
• InChI: InChI=1S/C41H54N10O9/c1-23(52)47-30(10-4-6-16-42)39(57)50-32(14-15-35(44)53)40(58)51-33(18-25-22-46-29-9-3-2-8-27(25)29)41(59)49-31(11-5-7-17-43)38(56)48-26-12-13-28-24(19-36(45)54)20-37(55)60-34(28)21-26/h2-3,8-9,12-13,20-22,30-33,46H,4-7,10-11,14-19,42-43H2,1H3,(H2,44,53)(H2,45,54)(H,47,52)(H,48,56)(H,49,59)(H,50,57)(H,51,58)/t30-,31-,32-,33-/m0/s1
• InChIKey: KVOUGBFIEUNIGP-YRCZKMHPSA-N
• XLogP: -0.03
• TPSA: 329.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide (CID 10930867) is (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The InChIKey is KVOUGBFIEUNIGP-YRCZKMHPSA-N. The full InChI is InChI=1S/C41H54N10O9/c1-23(52)47-30(10-4-6-16-42)39(57)50-32(14-15-35(44)53)40(58)51-33(18-25-22-46-29-9-3-2-8-27(25)29)41(59)49-31(11-5-7-17-43)38(56)48-26-12-13-28-24(19-36(45)54)20-37(55)60-34(28)21-26/h2-3,8-9,12-13,20-22,30-33,46H,4-7,10-11,14-19,42-43H2,1H3,(H2,44,53)(H2,45,54)(H,47,52)(H,48,56)(H,49,59)(H,50,57)(H,51,58)/t30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 830.94 g/mol, XLogP of -0.03, 24 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-6-amino-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 10930867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).