tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane

C36H63N5O7 — CID 156882535

IUPACtert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane
SMILESCC.CC.CCCC(C(=O)NC=O)N(C)Cc1c(C=O)cccc1NC(=O)COCCN(CCN1CCC(C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H51N5O7.2C2H6/c1-7-9-28(30(41)33-23-39)35(6)20-26-25(21-38)10-8-11-27(26)34-29(40)22-43-19-18-37(31(42)44-32(3,4)5)17-16-36-14-12-24(2)13-15-36;2*1-2/h8,10-11,21,23-24,28H,7,9,12-20,22H2,1-6H3,(H,34,40)(H,33,39,41);2*1-2H3
InChIKeyBBFPIRGTEOXONH-UHFFFAOYSA-N
MW677.93 g/mol
LogP5.35
Rot. Bonds17

About tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane

tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane (PubChem CID 156882535) has the molecular formula C36H63N5O7 and a molecular weight of 677.93 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane
PubChem CID156882535
Molecular FormulaC36H63N5O7
Molecular Weight677.93 g/mol
Exact Mass677.47
IUPAC Nametert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane
SMILESCC.CC.CCCC(C(=O)NC=O)N(C)Cc1c(C=O)cccc1NC(=O)COCCN(CCN1CCC(C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H51N5O7.2C2H6/c1-7-9-28(30(41)33-23-39)35(6)20-26-25(21-38)10-8-11-27(26)34-29(40)22-43-19-18-37(31(42)44-32(3,4)5)17-16-36-14-12-24(2)13-15-36;2*1-2/h8,10-11,21,23-24,28H,7,9,12-20,22H2,1-6H3,(H,34,40)(H,33,39,41);2*1-2H3
InChIKeyBBFPIRGTEOXONH-UHFFFAOYSA-N
XLogP5.35
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.93
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane with MolForge

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Related Compounds

N-formyl-4-[[2-formyl-6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanoylamino]phenyl]methyl-methylamino]pentanamide
CID 166715214
tert-butyl N-butyl-N-[2-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722281
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
tert-butyl N-ethyl-N-[2-[3-[(2-methylpropylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722256
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate
CID 166714911
tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
CID 144738571
tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722279
tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate
CID 112722255
tert-butyl N-[2-(2-aminoethoxy)ethyl]-N-[2-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162489460
4-[[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 66671694
tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
CID 166715058
tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate
CID 168832710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane (CID 156882535) is tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane is CC.CC.CCCC(C(=O)NC=O)N(C)Cc1c(C=O)cccc1NC(=O)COCCN(CCN1CCC(C)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane?
The InChIKey is BBFPIRGTEOXONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O7.2C2H6/c1-7-9-28(30(41)33-23-39)35(6)20-26-25(21-38)10-8-11-27(26)34-29(40)22-43-19-18-37(31(42)44-32(3,4)5)17-16-36-14-12-24(2)13-15-36;2*1-2/h8,10-11,21,23-24,28H,7,9,12-20,22H2,1-6H3,(H,34,40)(H,33,39,41);2*1-2H3.
What are the key properties of tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane?
tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane has a molecular weight of 677.93 g/mol, XLogP of 5.35, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane is sourced from PubChem (CID 156882535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).