5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide

C36H48IN9O6S — CID 130424344

IUPAC5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide
SMILESNC(=O)NCCCC(NC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(I)CCO)C(=O)NCCS
InChIInChI=1S/C36H48IN9O6S/c37-46(17-18-47)24-34(50)45(16-12-26-21-42-30-9-4-2-7-28(26)30)23-33(49)44(15-11-25-20-41-29-8-3-1-6-27(25)29)22-32(48)43-31(35(51)39-14-19-53)10-5-13-40-36(38)52/h1-4,6-9,20-21,31,41-42,47,53H,5,10-19,22-24H2,(H,39,51)(H,43,48)(H3,38,40,52)
InChIKeyZTGXDLHZBHBIQU-UHFFFAOYSA-N
MW861.81 g/mol
LogP1.72
Rot. Bonds22

About 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide

5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide (PubChem CID 130424344) has the molecular formula C36H48IN9O6S and a molecular weight of 861.81 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide
PubChem CID130424344
Molecular FormulaC36H48IN9O6S
Molecular Weight861.81 g/mol
Exact Mass861.25
IUPAC Name5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide
SMILESNC(=O)NCCCC(NC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(I)CCO)C(=O)NCCS
InChIInChI=1S/C36H48IN9O6S/c37-46(17-18-47)24-34(50)45(16-12-26-21-42-30-9-4-2-7-28(26)30)23-33(49)44(15-11-25-20-41-29-8-3-1-6-27(25)29)22-32(48)43-31(35(51)39-14-19-53)10-5-13-40-36(38)52/h1-4,6-9,20-21,31,41-42,47,53H,5,10-19,22-24H2,(H,39,51)(H,43,48)(H3,38,40,52)
InChIKeyZTGXDLHZBHBIQU-UHFFFAOYSA-N
XLogP1.72
TPSA208.99 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.81
LogP ≤ 51.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide with MolForge

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

Launch Full Analysis

Related Compounds

5-(carbamoylamino)-2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[2-(1H-indol-3-yl)ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide
CID 130424350
5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide
CID 159298477
2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide
CID 138483734
2-(3-aminopropylamino)-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]acetamide
CID 130425938
S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate
CID 146533423
(2S)-N-butyl-N-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-chloroacetyl)amino]-4-phenylbutanamide
CID 166684223
(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
CID 167040160
methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate
CID 166684178
(2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 11205294
2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 159090600
(2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid
CID 175713689
3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-[(2-methylphenyl)methyl]propanamide
CID 113121754

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide?
The IUPAC name of 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide (CID 130424344) is 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide.
What is the SMILES notation for 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide?
The canonical SMILES for 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide is NC(=O)NCCCC(NC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(I)CCO)C(=O)NCCS.
What is the InChIKey of 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide?
The InChIKey is ZTGXDLHZBHBIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48IN9O6S/c37-46(17-18-47)24-34(50)45(16-12-26-21-42-30-9-4-2-7-28(26)30)23-33(49)44(15-11-25-20-41-29-8-3-1-6-27(25)29)22-32(48)43-31(35(51)39-14-19-53)10-5-13-40-36(38)52/h1-4,6-9,20-21,31,41-42,47,53H,5,10-19,22-24H2,(H,39,51)(H,43,48)(H3,38,40,52).
What are the key properties of 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide?
5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide has a molecular weight of 861.81 g/mol, XLogP of 1.72, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[2-[[2-[[2-[2-hydroxyethyl(iodo)amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide is sourced from PubChem (CID 130424344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).