Question 1

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane?

Accepted Answer

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane (CID 159720110) is methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane.

Question 2

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane?

Accepted Answer

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc(C)c3-2)[nH]1)C(C)C.S.S.S.S.

Question 3

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane?

Accepted Answer

The InChIKey is MZXRWCONTSFRMM-FINGGIOQSA-N. The full InChI is InChI=1S/C53H61N9O8S.4H2S/c1-28(2)45(58-52(65)67-4)49(63)60-18-6-8-38(60)47-54-26-35(56-47)32-12-13-37-34(23-32)24-40-44-29(3)22-33(25-41(44)70-51(62(37)40)43-15-14-42(71-43)30-10-11-30)36-27-55-48(57-36)39-9-7-19-61(39)50(64)46(59-53(66)68-5)31-16-20-69-21-17-31;;;;/h12-15,22-28,30-31,38-39,45-46,51H,6-11,16-21H2,1-5H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66);4*1H2/t38-,39-,45-,46-,51?;;;;/m0..../s1.

Question 4

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane?

Accepted Answer

methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane has a molecular weight of 1120.52 g/mol, XLogP of 9.59, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane is sourced from PubChem (CID 159720110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
PubChem CID	159720110
Molecular Formula	C53H69N9O8S5
Molecular Weight	1120.52 g/mol
Exact Mass	1119.39
IUPAC Name	methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc(C)c3-2)[nH]1)C(C)C.S.S.S.S
InChI	InChI=1S/C53H61N9O8S.4H2S/c1-28(2)45(58-52(65)67-4)49(63)60-18-6-8-38(60)47-54-26-35(56-47)32-12-13-37-34(23-32)24-40-44-29(3)22-33(25-41(44)70-51(62(37)40)43-15-14-42(71-43)30-10-11-30)36-27-55-48(57-36)39-9-7-19-61(39)50(64)46(59-53(66)68-5)31-16-20-69-21-17-31;;;;/h12-15,22-28,30-31,38-39,45-46,51H,6-11,16-21H2,1-5H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66);4*1H2/t38-,39-,45-,46-,51?;;;;/m0..../s1
InChIKey	MZXRWCONTSFRMM-FINGGIOQSA-N
XLogP	9.59
TPSA	198.03 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	75
Complexity	—

Rule	Value
MW ≤ 500	1120.52
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane

About methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane

Molecular Properties

Lipinski Rule of Five

Related Compounds

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