tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate

C21H37N5O5 — CID 59958585

IUPACtert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate
SMILESC=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCCC)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H37N5O5/c1-6-7-8-10-15(25-20(30)31-21(3,4)5)18(28)23-13-17(27)24-16-11-9-12-26(14(2)22)19(16)29/h15-16H,2,6-13,22H2,1,3-5H3,(H,23,28)(H,24,27)(H,25,30)/t15-,16+/m1/s1
InChIKeyHCEPGFJSJQIBPT-CVEARBPZSA-N
MW439.56 g/mol
LogP1.11
Rot. Bonds10

About tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate (PubChem CID 59958585) has the molecular formula C21H37N5O5 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate
PubChem CID59958585
Molecular FormulaC21H37N5O5
Molecular Weight439.56 g/mol
Exact Mass439.28
IUPAC Nametert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate
SMILESC=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCCC)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H37N5O5/c1-6-7-8-10-15(25-20(30)31-21(3,4)5)18(28)23-13-17(27)24-16-11-9-12-26(14(2)22)19(16)29/h15-16H,2,6-13,22H2,1,3-5H3,(H,23,28)(H,24,27)(H,25,30)/t15-,16+/m1/s1
InChIKeyHCEPGFJSJQIBPT-CVEARBPZSA-N
XLogP1.11
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate
CID 175113389
Boc-Gly1-hPro2-Gly3-NHiPr
CID 134826321
(S)-(6-{[1-(1-tridecanoyl-piperidin-2-yl)-methanoyl]-amino}-hexyl)-carbamic acid tert-butyl ester
CID 15479956
tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 20606475
tert-butyl N-[1-oxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]propan-2-yl]carbamate
CID 53863465
tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate
CID 54037821
tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate
CID 54250996
tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate
CID 59958598
tert-butyl N-[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]carbamate
CID 59958608
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
tert-butyl N-[(2S)-5-(diaminomethylamino)-1-[3-[4-[3-[[(2S)-5-(diaminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propyl]piperazin-1-yl]propylamino]-1-oxopentan-2-yl]carbamate
CID 89595814
tert-butyl N-[(2S)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptyl]amino]-1-oxohexan-2-yl]carbamate
CID 117915582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate (CID 59958585) is tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate is C=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCCC)NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate?
The InChIKey is HCEPGFJSJQIBPT-CVEARBPZSA-N. The full InChI is InChI=1S/C21H37N5O5/c1-6-7-8-10-15(25-20(30)31-21(3,4)5)18(28)23-13-17(27)24-16-11-9-12-26(14(2)22)19(16)29/h15-16H,2,6-13,22H2,1,3-5H3,(H,23,28)(H,24,27)(H,25,30)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-[[(3S)-1-(1-aminoethenyl)-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 59958585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).