methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate

C40H40N10O6 — CID 24810437

IUPACmethyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](C)NC(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)nc2)[nH]1)c1ccccc1
InChIInChI=1S/C40H40N10O6/c1-23(45-37(51)33(49-39(53)55-3)25-11-7-5-8-12-25)35-43-21-31(47-35)27-15-17-29(41-19-27)30-18-16-28(20-42-30)32-22-44-36(48-32)24(2)46-38(52)34(50-40(54)56-4)26-13-9-6-10-14-26/h5-24,33-34H,1-4H3,(H,43,47)(H,44,48)(H,45,51)(H,46,52)(H,49,53)(H,50,54)/t23-,24+,33-,34+
InChIKeyOULSLJNWKJHITC-AKQDJOCTSA-N
MW756.82 g/mol
LogP5.47
Rot. Bonds13

About methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 24810437) has the molecular formula C40H40N10O6 and a molecular weight of 756.82 g/mol. Its IUPAC name is methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate
PubChem CID24810437
Molecular FormulaC40H40N10O6
Molecular Weight756.82 g/mol
Exact Mass756.31
IUPAC Namemethyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](C)NC(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)nc2)[nH]1)c1ccccc1
InChIInChI=1S/C40H40N10O6/c1-23(45-37(51)33(49-39(53)55-3)25-11-7-5-8-12-25)35-43-21-31(47-35)27-15-17-29(41-19-27)30-18-16-28(20-42-30)32-22-44-36(48-32)24(2)46-38(52)34(50-40(54)56-4)26-13-9-6-10-14-26/h5-24,33-34H,1-4H3,(H,43,47)(H,44,48)(H,45,51)(H,46,52)(H,49,53)(H,50,54)/t23-,24+,33-,34+
InChIKeyOULSLJNWKJHITC-AKQDJOCTSA-N
XLogP5.47
TPSA218.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.82
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]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

Daclatasvir
CID 25154714
melanotan-II
CID 92432
Examorelin
CID 6918297
AC-Nle-cyclo-(glu-his-D-phe-arg-dap)-trp-NH2
CID 88944400
Growth hormone releasing hexapeptide
CID 9919153
Daclatasvir Dihydrochloride
CID 25154713
RC-3095
CID 11948463
Ac-His-DPhe-Arg-Trp-NH2
CID 11093672
{1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 473856
Ghrp-6
CID 4345065
Histidyltryptophyldiketopiperazine
CID 24066854
(D)Phe-Gln-Trp-Ala-Val-Gly-His-Leu-Leu-NH2
CID 44315629

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 24810437) is methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](C)NC(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)nc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is OULSLJNWKJHITC-AKQDJOCTSA-N. The full InChI is InChI=1S/C40H40N10O6/c1-23(45-37(51)33(49-39(53)55-3)25-11-7-5-8-12-25)35-43-21-31(47-35)27-15-17-29(41-19-27)30-18-16-28(20-42-30)32-22-44-36(48-32)24(2)46-38(52)34(50-40(54)56-4)26-13-9-6-10-14-26/h5-24,33-34H,1-4H3,(H,43,47)(H,44,48)(H,45,51)(H,46,52)(H,49,53)(H,50,54)/t23-,24+,33-,34+.
What are the key properties of methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 756.82 g/mol, XLogP of 5.47, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[[(1S)-1-[5-[6-[5-[2-[(1R)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 24810437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).