benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C36H47N5O6 — CID 162647989

IUPACbenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C36H47N5O6/c1-22(2)18-29(32(42)35(45)38-28-16-10-15-27-26(28)14-11-17-37-27)39-33(43)30(19-23(3)4)40-34(44)31(20-24(5)6)41-36(46)47-21-25-12-8-7-9-13-25/h7-17,22-24,29-31H,18-21H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)(H,41,46)/t29-,30-,31-/m0/s1
InChIKeyFEYXWTSASJCSOG-CHQNGUEUSA-N
MW645.80 g/mol
LogP5.15
Rot. Bonds16

About benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 162647989) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID162647989
Molecular FormulaC36H47N5O6
Molecular Weight645.80 g/mol
Exact Mass645.35
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C36H47N5O6/c1-22(2)18-29(32(42)35(45)38-28-16-10-15-27-26(28)14-11-17-37-27)39-33(43)30(19-23(3)4)40-34(44)31(20-24(5)6)41-36(46)47-21-25-12-8-7-9-13-25/h7-17,22-24,29-31H,18-21H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)(H,41,46)/t29-,30-,31-/m0/s1
InChIKeyFEYXWTSASJCSOG-CHQNGUEUSA-N
XLogP5.15
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]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 benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 162647989) is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is FEYXWTSASJCSOG-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-22(2)18-29(32(42)35(45)38-28-16-10-15-27-26(28)14-11-17-37-27)39-33(43)30(19-23(3)4)40-34(44)31(20-24(5)6)41-36(46)47-21-25-12-8-7-9-13-25/h7-17,22-24,29-31H,18-21H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)(H,41,46)/t29-,30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 645.80 g/mol, XLogP of 5.15, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162647989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).