tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate

C21H39N5O5 — CID 59958598

IUPACtert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate
SMILESC=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H39N5O5/c1-6-7-8-11-17(26-20(30)31-21(3,4)5)19(29)24-13-18(28)25-16(14-27)10-9-12-23-15(2)22/h14,16-17,23H,2,6-13,22H2,1,3-5H3,(H,24,29)(H,25,28)(H,26,30)/t16-,17+/m0/s1
InChIKeyWZGWRJHCYOPNRC-DLBZAZTESA-N
MW441.57 g/mol
LogP1.06
Rot. Bonds15

About tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate (PubChem CID 59958598) has the molecular formula C21H39N5O5 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate
PubChem CID59958598
Molecular FormulaC21H39N5O5
Molecular Weight441.57 g/mol
Exact Mass441.30
IUPAC Nametert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate
SMILESC=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H39N5O5/c1-6-7-8-11-17(26-20(30)31-21(3,4)5)19(29)24-13-18(28)25-16(14-27)10-9-12-23-15(2)22/h14,16-17,23H,2,6-13,22H2,1,3-5H3,(H,24,29)(H,25,28)(H,26,30)/t16-,17+/m0/s1
InChIKeyWZGWRJHCYOPNRC-DLBZAZTESA-N
XLogP1.06
TPSA151.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

((S)-1-{[(1-Formyl-4-guanidino-butylcarbamoyl)-methyl]-carbamoyl}-5-guanidino-pentyl)-carbamic acid tert-butyl ester
CID 9846259
tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate
CID 54445785
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
H-DL-Lys(Boc)-DL-Lys(1)-al.H-DL-Lys(Boc)-(1)
CID 88884072
ethyl N-[1-[1-(butanoylamino)ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89507394
tert-butyl N-[2-[2-aminoethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate;tert-butyl N-(1-oxoheptan-2-yl)carbamate
CID 91221392
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
tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate
CID 118001769
tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate
CID 126625258
tert-butyl N-[5-amino-6-[[5-(2,6-diaminohexanoylamino)-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 132001581
H-DL-Lys(Me)-DL-Lys(1)-al.H-DL-Lys(Boc)-(1)
CID 132001582
tert-butyl N-[5-amino-6-[[5-(2-aminohexanoylamino)-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 132095279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate is C=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate?
The InChIKey is WZGWRJHCYOPNRC-DLBZAZTESA-N. The full InChI is InChI=1S/C21H39N5O5/c1-6-7-8-11-17(26-20(30)31-21(3,4)5)19(29)24-13-18(28)25-16(14-27)10-9-12-23-15(2)22/h14,16-17,23H,2,6-13,22H2,1,3-5H3,(H,24,29)(H,25,28)(H,26,30)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 1.06, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(1-aminoethenylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 59958598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).