[(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C49H47N9O7 — CID 66833384

IUPAC[(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](NC(=O)O)c3ccccc3)[nH]2)cc2c1-c1cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)O)c5ccccc5)[nH]4)ccc3n1C(C)O2
InChIInChI=1S/C49H47N9O7/c1-27-21-32(35-26-51-45(53-35)38-16-10-20-57(38)47(60)43(55-49(63)64)30-13-7-4-8-14-30)24-40-41(27)39-23-33-22-31(17-18-36(33)58(39)28(2)65-40)34-25-50-44(52-34)37-15-9-19-56(37)46(59)42(54-48(61)62)29-11-5-3-6-12-29/h3-8,11-14,17-18,21-26,28,37-38,42-43,54-55H,9-10,15-16,19-20H2,1-2H3,(H,50,52)(H,51,53)(H,61,62)(H,63,64)/t28?,37?,38-,42?,43+/m0/s1
InChIKeyMNWAWNZDKOWXJW-BCSQNWDZSA-N
MW873.97 g/mol
LogP8.65
Rot. Bonds10

About [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 66833384) has the molecular formula C49H47N9O7 and a molecular weight of 873.97 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID66833384
Molecular FormulaC49H47N9O7
Molecular Weight873.97 g/mol
Exact Mass873.36
IUPAC Name[(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](NC(=O)O)c3ccccc3)[nH]2)cc2c1-c1cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)O)c5ccccc5)[nH]4)ccc3n1C(C)O2
InChIInChI=1S/C49H47N9O7/c1-27-21-32(35-26-51-45(53-35)38-16-10-20-57(38)47(60)43(55-49(63)64)30-13-7-4-8-14-30)24-40-41(27)39-23-33-22-31(17-18-36(33)58(39)28(2)65-40)34-25-50-44(52-34)37-15-9-19-56(37)46(59)42(54-48(61)62)29-11-5-3-6-12-29/h3-8,11-14,17-18,21-26,28,37-38,42-43,54-55H,9-10,15-16,19-20H2,1-2H3,(H,50,52)(H,51,53)(H,61,62)(H,63,64)/t28?,37?,38-,42?,43+/m0/s1
InChIKeyMNWAWNZDKOWXJW-BCSQNWDZSA-N
XLogP8.65
TPSA210.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.97
LogP ≤ 58.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 66833384) is [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](NC(=O)O)c3ccccc3)[nH]2)cc2c1-c1cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)O)c5ccccc5)[nH]4)ccc3n1C(C)O2.
What is the InChIKey of [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is MNWAWNZDKOWXJW-BCSQNWDZSA-N. The full InChI is InChI=1S/C49H47N9O7/c1-27-21-32(35-26-51-45(53-35)38-16-10-20-57(38)47(60)43(55-49(63)64)30-13-7-4-8-14-30)24-40-41(27)39-23-33-22-31(17-18-36(33)58(39)28(2)65-40)34-25-50-44(52-34)37-15-9-19-56(37)46(59)42(54-48(61)62)29-11-5-3-6-12-29/h3-8,11-14,17-18,21-26,28,37-38,42-43,54-55H,9-10,15-16,19-20H2,1-2H3,(H,50,52)(H,51,53)(H,61,62)(H,63,64)/t28?,37?,38-,42?,43+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
[(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 873.97 g/mol, XLogP of 8.65, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[5-[10-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 66833384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).