tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate

C46H64N8O10 — CID 59643879

IUPACtert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate
SMILESCNCC(=O)NC(CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1)(CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1)CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C46H64N8O10/c1-43(2,3)62-40(59)51-33-17-11-14-30(26-33)48-36(55)20-23-46(54-39(58)29-47-10,24-21-37(56)49-31-15-12-18-34(27-31)52-41(60)63-44(4,5)6)25-22-38(57)50-32-16-13-19-35(28-32)53-42(61)64-45(7,8)9/h11-19,26-28,47H,20-25,29H2,1-10H3,(H,48,55)(H,49,56)(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,58)
InChIKeyOIJZZSRNWJVGQZ-UHFFFAOYSA-N
MW889.06 g/mol
LogP8.36
Rot. Bonds18

About tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate

tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate (PubChem CID 59643879) has the molecular formula C46H64N8O10 and a molecular weight of 889.06 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate
PubChem CID59643879
Molecular FormulaC46H64N8O10
Molecular Weight889.06 g/mol
Exact Mass888.47
IUPAC Nametert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate
SMILESCNCC(=O)NC(CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1)(CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1)CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C46H64N8O10/c1-43(2,3)62-40(59)51-33-17-11-14-30(26-33)48-36(55)20-23-46(54-39(58)29-47-10,24-21-37(56)49-31-15-12-18-34(27-31)52-41(60)63-44(4,5)6)25-22-38(57)50-32-16-13-19-35(28-32)53-42(61)64-45(7,8)9/h11-19,26-28,47H,20-25,29H2,1-10H3,(H,48,55)(H,49,56)(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,58)
InChIKeyOIJZZSRNWJVGQZ-UHFFFAOYSA-N
XLogP8.36
TPSA243.42 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.06
LogP ≤ 58.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate (CID 59643879) is tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate is CNCC(=O)NC(CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1)(CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1)CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate?
The InChIKey is OIJZZSRNWJVGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N8O10/c1-43(2,3)62-40(59)51-33-17-11-14-30(26-33)48-36(55)20-23-46(54-39(58)29-47-10,24-21-37(56)49-31-15-12-18-34(27-31)52-41(60)63-44(4,5)6)25-22-38(57)50-32-16-13-19-35(28-32)53-42(61)64-45(7,8)9/h11-19,26-28,47H,20-25,29H2,1-10H3,(H,48,55)(H,49,56)(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,58).
What are the key properties of tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate?
tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate has a molecular weight of 889.06 g/mol, XLogP of 8.36, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 59643879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).