N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide

C23H33N5O3 — CID 175039590

IUPACN-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide
SMILESCCCCCC(=O)NC(N)CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C23H33N5O3/c1-2-3-4-12-21(29)28-20(24)11-7-10-18-22(30)27-19(23(31)26-18)13-15-14-25-17-9-6-5-8-16(15)17/h5-6,8-9,14,18-20,25H,2-4,7,10-13,24H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t18-,19-,20?/m0/s1
InChIKeyYQQQSFVCQZTWGI-NFBCFJMWSA-N
MW427.55 g/mol
LogP1.85
Rot. Bonds11

About N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide

N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide (PubChem CID 175039590) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide.

Molecular Properties

Compound NameN-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide
PubChem CID175039590
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC NameN-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide
SMILESCCCCCC(=O)NC(N)CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C23H33N5O3/c1-2-3-4-12-21(29)28-20(24)11-7-10-18-22(30)27-19(23(31)26-18)13-15-14-25-17-9-6-5-8-16(15)17/h5-6,8-9,14,18-20,25H,2-4,7,10-13,24H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t18-,19-,20?/m0/s1
InChIKeyYQQQSFVCQZTWGI-NFBCFJMWSA-N
XLogP1.85
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide with MolForge

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Related Compounds

(2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 25069094
(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102280921
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
CID 16741430
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine
CID 171357494
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
(2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
CID 101472037
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide?
The IUPAC name of N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide (CID 175039590) is N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide.
What is the SMILES notation for N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide?
The canonical SMILES for N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide is CCCCCC(=O)NC(N)CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide?
The InChIKey is YQQQSFVCQZTWGI-NFBCFJMWSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-2-3-4-12-21(29)28-20(24)11-7-10-18-22(30)27-19(23(31)26-18)13-15-14-25-17-9-6-5-8-16(15)17/h5-6,8-9,14,18-20,25H,2-4,7,10-13,24H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t18-,19-,20?/m0/s1.
What are the key properties of N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide?
N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide has a molecular weight of 427.55 g/mol, XLogP of 1.85, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide is sourced from PubChem (CID 175039590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).