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

C37H51N9O6S — CID 130424350

IUPAC5-(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
SMILESCOCCNCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NC(CCCNC(N)=O)C(=O)NCCS
InChIInChI=1S/C37H51N9O6S/c1-52-19-15-39-23-34(48)46(18-13-27-22-43-31-10-5-3-8-29(27)31)25-35(49)45(17-12-26-21-42-30-9-4-2-7-28(26)30)24-33(47)44-32(36(50)40-16-20-53)11-6-14-41-37(38)51/h2-5,7-10,21-22,32,39,42-43,53H,6,11-20,23-25H2,1H3,(H,40,50)(H,44,47)(H3,38,41,51)
InChIKeyOBWYKNALPOQBOD-UHFFFAOYSA-N
MW749.94 g/mol
LogP1.31
Rot. Bonds23

About 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

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 (PubChem CID 130424350) has the molecular formula C37H51N9O6S and a molecular weight of 749.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID130424350
Molecular FormulaC37H51N9O6S
Molecular Weight749.94 g/mol
Exact Mass749.37
IUPAC Name5-(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
SMILESCOCCNCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NC(CCCNC(N)=O)C(=O)NCCS
InChIInChI=1S/C37H51N9O6S/c1-52-19-15-39-23-34(48)46(18-13-27-22-43-31-10-5-3-8-29(27)31)25-35(49)45(17-12-26-21-42-30-9-4-2-7-28(26)30)24-33(47)44-32(36(50)40-16-20-53)11-6-14-41-37(38)51/h2-5,7-10,21-22,32,39,42-43,53H,6,11-20,23-25H2,1H3,(H,40,50)(H,44,47)(H3,38,41,51)
InChIKeyOBWYKNALPOQBOD-UHFFFAOYSA-N
XLogP1.31
TPSA206.78 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 51.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912609
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
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42772115
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
2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide
CID 171760767
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 4169991
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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NC(CCCNC(N)=O)C(=O)NCCS.
What is the InChIKey of 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?
The InChIKey is OBWYKNALPOQBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N9O6S/c1-52-19-15-39-23-34(48)46(18-13-27-22-43-31-10-5-3-8-29(27)31)25-35(49)45(17-12-26-21-42-30-9-4-2-7-28(26)30)24-33(47)44-32(36(50)40-16-20-53)11-6-14-41-37(38)51/h2-5,7-10,21-22,32,39,42-43,53H,6,11-20,23-25H2,1H3,(H,40,50)(H,44,47)(H3,38,41,51).
What are the key properties of 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?
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 has a molecular weight of 749.94 g/mol, XLogP of 1.31, 23 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-(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 is sourced from PubChem (CID 130424350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).