(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide

C46H58N10O5 — CID 6918424

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide
SMILESCc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)CCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C46H58N10O5/c1-26-32(29-13-4-7-16-35(29)50-26)23-39(53-42(57)20-12-22-48)44(59)55-41(25-34-28(3)52-37-18-9-6-15-31(34)37)46(61)56-40(45(60)54-38(43(49)58)19-10-11-21-47)24-33-27(2)51-36-17-8-5-14-30(33)36/h4-9,13-18,38-41,50-52H,10-12,19-25,47-48H2,1-3H3,(H2,49,58)(H,53,57)(H,54,60)(H,55,59)(H,56,61)/t38-,39+,40-,41+/m0/s1
InChIKeyDFXFDNPRHWLXON-AANMMBORSA-N
MW831.04 g/mol
LogP3.38
Rot. Bonds21

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide (PubChem CID 6918424) has the molecular formula C46H58N10O5 and a molecular weight of 831.04 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide
PubChem CID6918424
Molecular FormulaC46H58N10O5
Molecular Weight831.04 g/mol
Exact Mass830.46
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide
SMILESCc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)CCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C46H58N10O5/c1-26-32(29-13-4-7-16-35(29)50-26)23-39(53-42(57)20-12-22-48)44(59)55-41(25-34-28(3)52-37-18-9-6-15-31(34)37)46(61)56-40(45(60)54-38(43(49)58)19-10-11-21-47)24-33-27(2)51-36-17-8-5-14-30(33)36/h4-9,13-18,38-41,50-52H,10-12,19-25,47-48H2,1-3H3,(H2,49,58)(H,53,57)(H,54,60)(H,55,59)(H,56,61)/t38-,39+,40-,41+/m0/s1
InChIKeyDFXFDNPRHWLXON-AANMMBORSA-N
XLogP3.38
TPSA258.90 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 53.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide (CID 6918424) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide is Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)CCCN)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide?
The InChIKey is DFXFDNPRHWLXON-AANMMBORSA-N. The full InChI is InChI=1S/C46H58N10O5/c1-26-32(29-13-4-7-16-35(29)50-26)23-39(53-42(57)20-12-22-48)44(59)55-41(25-34-28(3)52-37-18-9-6-15-31(34)37)46(61)56-40(45(60)54-38(43(49)58)19-10-11-21-47)24-33-27(2)51-36-17-8-5-14-30(33)36/h4-9,13-18,38-41,50-52H,10-12,19-25,47-48H2,1-3H3,(H2,49,58)(H,53,57)(H,54,60)(H,55,59)(H,56,61)/t38-,39+,40-,41+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide has a molecular weight of 831.04 g/mol, XLogP of 3.38, 21 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 6918424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).