tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

C37H65N7O10 — CID 71143360

IUPACtert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CC(Cc1ccc([N+](=O)[O-])cc1)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C37H65N7O10/c1-34(2,3)51-30(45)38-17-21-42(22-18-39-31(46)52-35(4,5)6)26-29(25-27-13-15-28(16-14-27)44(49)50)43(23-19-40-32(47)53-36(7,8)9)24-20-41-33(48)54-37(10,11)12/h13-16,29H,17-26H2,1-12H3,(H,38,45)(H,39,46)(H,40,47)(H,41,48)
InChIKeyQXYOGMFLSNKFOE-UHFFFAOYSA-N
MW767.97 g/mol
LogP5.21
Rot. Bonds18

About tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate (PubChem CID 71143360) has the molecular formula C37H65N7O10 and a molecular weight of 767.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
PubChem CID71143360
Molecular FormulaC37H65N7O10
Molecular Weight767.97 g/mol
Exact Mass767.48
IUPAC Nametert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CC(Cc1ccc([N+](=O)[O-])cc1)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C37H65N7O10/c1-34(2,3)51-30(45)38-17-21-42(22-18-39-31(46)52-35(4,5)6)26-29(25-27-13-15-28(16-14-27)44(49)50)43(23-19-40-32(47)53-36(7,8)9)24-20-41-33(48)54-37(10,11)12/h13-16,29H,17-26H2,1-12H3,(H,38,45)(H,39,46)(H,40,47)(H,41,48)
InChIKeyQXYOGMFLSNKFOE-UHFFFAOYSA-N
XLogP5.21
TPSA202.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]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-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl]cyclopropane-1-carboxylic acid
CID 121317806
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
2-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
CID 126494649
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate (CID 71143360) is tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CC(Cc1ccc([N+](=O)[O-])cc1)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The InChIKey is QXYOGMFLSNKFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65N7O10/c1-34(2,3)51-30(45)38-17-21-42(22-18-39-31(46)52-35(4,5)6)26-29(25-27-13-15-28(16-14-27)44(49)50)43(23-19-40-32(47)53-36(7,8)9)24-20-41-33(48)54-37(10,11)12/h13-16,29H,17-26H2,1-12H3,(H,38,45)(H,39,46)(H,40,47)(H,41,48).
What are the key properties of tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate has a molecular weight of 767.97 g/mol, XLogP of 5.21, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 71143360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).