tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate

C41H46N6O7S — CID 101056294

IUPACtert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate
SMILESCN(CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccc(Oc2cccc(N)c2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C41H46N6O7S/c1-41(2,3)54-40(52)44-23-10-9-16-33(37(49)38(50)45-29-19-21-30(22-20-29)53-31-14-11-13-28(43)24-31)46-36(48)26-47(4)39(51)32-15-6-8-18-35(32)55-34-17-7-5-12-27(34)25-42/h5-8,11-15,17-22,24,33,37,49H,9-10,16,23,26,43H2,1-4H3,(H,44,52)(H,45,50)(H,46,48)/t33-,37-/m0/s1
InChIKeyVAVKNPXDSXOIQN-WNOXWKSXSA-N
MW766.92 g/mol
LogP6.34
Rot. Bonds16

About tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate

tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate (PubChem CID 101056294) has the molecular formula C41H46N6O7S and a molecular weight of 766.92 g/mol. Its IUPAC name is tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate
PubChem CID101056294
Molecular FormulaC41H46N6O7S
Molecular Weight766.92 g/mol
Exact Mass766.31
IUPAC Nametert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate
SMILESCN(CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccc(Oc2cccc(N)c2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C41H46N6O7S/c1-41(2,3)54-40(52)44-23-10-9-16-33(37(49)38(50)45-29-19-21-30(22-20-29)53-31-14-11-13-28(43)24-31)46-36(48)26-47(4)39(51)32-15-6-8-18-35(32)55-34-17-7-5-12-27(34)25-42/h5-8,11-15,17-22,24,33,37,49H,9-10,16,23,26,43H2,1-4H3,(H,44,52)(H,45,50)(H,46,48)/t33-,37-/m0/s1
InChIKeyVAVKNPXDSXOIQN-WNOXWKSXSA-N
XLogP6.34
TPSA196.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]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-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate (CID 101056294) is tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate is CN(CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccc(Oc2cccc(N)c2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate?
The InChIKey is VAVKNPXDSXOIQN-WNOXWKSXSA-N. The full InChI is InChI=1S/C41H46N6O7S/c1-41(2,3)54-40(52)44-23-10-9-16-33(37(49)38(50)45-29-19-21-30(22-20-29)53-31-14-11-13-28(43)24-31)46-36(48)26-47(4)39(51)32-15-6-8-18-35(32)55-34-17-7-5-12-27(34)25-42/h5-8,11-15,17-22,24,33,37,49H,9-10,16,23,26,43H2,1-4H3,(H,44,52)(H,45,50)(H,46,48)/t33-,37-/m0/s1.
What are the key properties of tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate?
tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate has a molecular weight of 766.92 g/mol, XLogP of 6.34, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,6S)-7-[4-(3-aminophenoxy)anilino]-5-[[2-[[2-(2-cyanophenyl)sulfanylbenzoyl]-methylamino]acetyl]amino]-6-hydroxy-7-oxoheptyl]carbamate is sourced from PubChem (CID 101056294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).