(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide

C29H39N7O6S — CID 5326888

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccc(OCCC)cc23)NS(=O)(=O)CC)cc1
InChIInChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
InChIKeyUHMORXPPNXDKHY-LOSJGSFVSA-N
MW613.74 g/mol
LogP1.16
Rot. Bonds17

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide (PubChem CID 5326888) has the molecular formula C29H39N7O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide
PubChem CID5326888
Molecular FormulaC29H39N7O6S
Molecular Weight613.74 g/mol
Exact Mass613.27
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccc(OCCC)cc23)NS(=O)(=O)CC)cc1
InChIInChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
InChIKeyUHMORXPPNXDKHY-LOSJGSFVSA-N
XLogP1.16
TPSA222.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 51.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-Acetyl-5-benzyloxytryptamine
CID 563605
6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-amino-phenyl)-piperazin-1-yl]-hexan-1-one
CID 10321497
N-[4-(4-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-phenyl]-methanesulfonamide
CID 10344705
N-[4-(4-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-benzyl]-methanesulfonamide
CID 10458087
N-[2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethyl]acetamide
CID 56653119
N-[2-(4-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-benzyl]-methanesulfonamide
CID 10458088
Serotonin-O-carboxymethyl-gly-tyr
CID 131670
5-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-amino-phenyl)-piperazin-1-yl]-pentan-1-one
CID 10003116
N-[4-(4-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexanoyl}-piperazin-1-yl)-phenyl]-methanesulfonamide
CID 10324625
(6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11192254
2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-methoxy-1H-indol-3-YL)-propionic acid
CID 11510523
N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide
CID 72703692

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide (CID 5326888) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccc(OCCC)cc23)NS(=O)(=O)CC)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide?
The InChIKey is UHMORXPPNXDKHY-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide has a molecular weight of 613.74 g/mol, XLogP of 1.16, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide is sourced from PubChem (CID 5326888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).