2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide

C15H28N4O3 — CID 177167010

IUPAC2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide
SMILESCC(C)CCCNC(=O)CC1NC(=O)[C@@H](CCCN)NC1=O
InChIInChI=1S/C15H28N4O3/c1-10(2)5-4-8-17-13(20)9-12-15(22)18-11(6-3-7-16)14(21)19-12/h10-12H,3-9,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t11-,12?/m1/s1
InChIKeySMVFIPKYGWPFJD-JHJMLUEUSA-N
MW312.41 g/mol
LogP-0.35
Rot. Bonds9

About 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide

2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide (PubChem CID 177167010) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide
PubChem CID177167010
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Name2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide
SMILESCC(C)CCCNC(=O)CC1NC(=O)[C@@H](CCCN)NC1=O
InChIInChI=1S/C15H28N4O3/c1-10(2)5-4-8-17-13(20)9-12-15(22)18-11(6-3-7-16)14(21)19-12/h10-12H,3-9,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t11-,12?/m1/s1
InChIKeySMVFIPKYGWPFJD-JHJMLUEUSA-N
XLogP-0.35
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 129274056
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
CID 91306722
2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
CID 127045001
N-(3-aminopropyl)-3-methylbutanamide
CID 23588483
2-[(2S,5S,8S,11S,14S,17S)-14,17-bis(4-aminobutyl)-5-[(2S)-butan-2-yl]-8,11-bis(carboxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
CID 11158368
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639440
N-(4-methylpentyl)propanamide
CID 54140551
2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide
CID 16732770
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 163476548

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide?
The IUPAC name of 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide (CID 177167010) is 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide.
What is the SMILES notation for 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide?
The canonical SMILES for 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide is CC(C)CCCNC(=O)CC1NC(=O)[C@@H](CCCN)NC1=O.
What is the InChIKey of 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide?
The InChIKey is SMVFIPKYGWPFJD-JHJMLUEUSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-10(2)5-4-8-17-13(20)9-12-15(22)18-11(6-3-7-16)14(21)19-12/h10-12H,3-9,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t11-,12?/m1/s1.
What are the key properties of 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide?
2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide has a molecular weight of 312.41 g/mol, XLogP of -0.35, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 177167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).