methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H59N9O5 — CID 155511428

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3[C@H](c3ccccc3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)c1ccccc1
InChIInChI=1S/C54H59N9O5/c1-6-60(7-2)48(34-16-10-8-11-17-34)52(65)62-27-15-21-44(62)50-55-31-40(57-50)36-23-25-42-38(28-36)29-45-39-24-22-37(30-46(39)68-53(63(42)45)35-18-12-9-13-19-35)41-32-56-49(58-41)43-20-14-26-61(43)51(64)47(33(3)4)59-54(66)67-5/h8-13,16-19,22-25,28-33,43-44,47-48,53H,6-7,14-15,20-21,26-27H2,1-5H3,(H,55,57)(H,56,58)(H,59,66)/t43-,44-,47-,48+,53-/m0/s1
InChIKeyHKXDGDVFCHMKMA-LWLAUDIOSA-N
MW914.12 g/mol
LogP9.82
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155511428) has the molecular formula C54H59N9O5 and a molecular weight of 914.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155511428
Molecular FormulaC54H59N9O5
Molecular Weight914.12 g/mol
Exact Mass913.46
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3[C@H](c3ccccc3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)c1ccccc1
InChIInChI=1S/C54H59N9O5/c1-6-60(7-2)48(34-16-10-8-11-17-34)52(65)62-27-15-21-44(62)50-55-31-40(57-50)36-23-25-42-38(28-36)29-45-39-24-22-37(30-46(39)68-53(63(42)45)35-18-12-9-13-19-35)41-32-56-49(58-41)43-20-14-26-61(43)51(64)47(33(3)4)59-54(66)67-5/h8-13,16-19,22-25,28-33,43-44,47-48,53H,6-7,14-15,20-21,26-27H2,1-5H3,(H,55,57)(H,56,58)(H,59,66)/t43-,44-,47-,48+,53-/m0/s1
InChIKeyHKXDGDVFCHMKMA-LWLAUDIOSA-N
XLogP9.82
TPSA153.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.12
LogP ≤ 59.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-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 methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155511428) is methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3[C@H](c3ccccc3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HKXDGDVFCHMKMA-LWLAUDIOSA-N. The full InChI is InChI=1S/C54H59N9O5/c1-6-60(7-2)48(34-16-10-8-11-17-34)52(65)62-27-15-21-44(62)50-55-31-40(57-50)36-23-25-42-38(28-36)29-45-39-24-22-37(30-46(39)68-53(63(42)45)35-18-12-9-13-19-35)41-32-56-49(58-41)43-20-14-26-61(43)51(64)47(33(3)4)59-54(66)67-5/h8-13,16-19,22-25,28-33,43-44,47-48,53H,6-7,14-15,20-21,26-27H2,1-5H3,(H,55,57)(H,56,58)(H,59,66)/t43-,44-,47-,48+,53-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 914.12 g/mol, XLogP of 9.82, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155511428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).