(2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide

C24H31N7O3 — CID 71818122

IUPAC(2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide
SMILESNCCCCCN1CC(=O)N(C(=O)NCCc2cnc[nH]2)[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C24H31N7O3/c25-9-4-1-5-11-30-15-22(32)31(24(34)27-10-8-18-14-26-16-29-18)21(23(30)33)12-17-13-28-20-7-3-2-6-19(17)20/h2-3,6-7,13-14,16,21,28H,1,4-5,8-12,15,25H2,(H,26,29)(H,27,34)/t21-/m0/s1
InChIKeyBHBDSHDCDALCPM-NRFANRHFSA-N
MW465.56 g/mol
LogP1.55
Rot. Bonds10

About (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide

(2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide (PubChem CID 71818122) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide
PubChem CID71818122
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name(2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide
SMILESNCCCCCN1CC(=O)N(C(=O)NCCc2cnc[nH]2)[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C24H31N7O3/c25-9-4-1-5-11-30-15-22(32)31(24(34)27-10-8-18-14-26-16-29-18)21(23(30)33)12-17-13-28-20-7-3-2-6-19(17)20/h2-3,6-7,13-14,16,21,28H,1,4-5,8-12,15,25H2,(H,26,29)(H,27,34)/t21-/m0/s1
InChIKeyBHBDSHDCDALCPM-NRFANRHFSA-N
XLogP1.55
TPSA140.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 71551445
(2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide
CID 71551710
(3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-9,12,15-tribenzyl-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 16664260
6-amino-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
CID 19065170
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
7-amino-N-[2-(1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 75493600
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2-(1H-indol-3-yl)acetamide
CID 42626109
ethane-1,2-diamine;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-4-ylacetamide;platinum
CID 142609872
4-(1H-indol-3-yl)butan-1-amine;hydrochloride
CID 53439494
N-[2-(1H-indol-3-yl)ethyl]-3-oxo-4-propyl-1,4-diazepane-1-carboxamide
CID 99791562

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide?
The IUPAC name of (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide (CID 71818122) is (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide is NCCCCCN1CC(=O)N(C(=O)NCCc2cnc[nH]2)[C@@H](Cc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide?
The InChIKey is BHBDSHDCDALCPM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N7O3/c25-9-4-1-5-11-30-15-22(32)31(24(34)27-10-8-18-14-26-16-29-18)21(23(30)33)12-17-13-28-20-7-3-2-6-19(17)20/h2-3,6-7,13-14,16,21,28H,1,4-5,8-12,15,25H2,(H,26,29)(H,27,34)/t21-/m0/s1.
What are the key properties of (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide?
(2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-aminopentyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(1H-indol-3-ylmethyl)-3,6-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 71818122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).