Question 1

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-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-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane (CID 162120397) is methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-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-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-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-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc32)C1)C1CCOCC1.S.S.S.S.

Question 3

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

Accepted Answer

The InChIKey is ZHIHBWQFEZFVII-WUTRGKBESA-N. The full InChI is InChI=1S/C57H61N7O9S.4H2S/c1-69-56(67)60-51(33-15-21-71-22-16-33)53(65)62-19-5-8-45(62)42-26-39(31-58-42)35-12-14-44-38(25-35)28-47-41-13-11-36(29-48(41)73-55(64(44)47)50-30-37-7-3-4-10-49(37)74-50)40-27-43(59-32-40)46-9-6-20-63(46)54(66)52(61-57(68)70-2)34-17-23-72-24-18-34;;;;/h3-4,7,10-14,25,28-34,45-46,51-52,55H,5-6,8-9,15-24,26-27H2,1-2H3,(H,60,67)(H,61,68);4*1H2/t45-,46-,51-,52-,55?;;;;/m0..../s1.

Question 4

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

Accepted Answer

methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane has a molecular weight of 1156.55 g/mol, XLogP of 9.57, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane is sourced from PubChem (CID 162120397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
PubChem CID	162120397
Molecular Formula	C57H69N7O9S5
Molecular Weight	1156.55 g/mol
Exact Mass	1155.38
IUPAC Name	methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc32)C1)C1CCOCC1.S.S.S.S
InChI	InChI=1S/C57H61N7O9S.4H2S/c1-69-56(67)60-51(33-15-21-71-22-16-33)53(65)62-19-5-8-45(62)42-26-39(31-58-42)35-12-14-44-38(25-35)28-47-41-13-11-36(29-48(41)73-55(64(44)47)50-30-37-7-3-4-10-49(37)74-50)40-27-43(59-32-40)46-9-6-20-63(46)54(66)52(61-57(68)70-2)34-17-23-72-24-18-34;;;;/h3-4,7,10-14,25,28-34,45-46,51-52,55H,5-6,8-9,15-24,26-27H2,1-2H3,(H,60,67)(H,61,68);4*1H2/t45-,46-,51-,52-,55?;;;;/m0..../s1
InChIKey	ZHIHBWQFEZFVII-WUTRGKBESA-N
XLogP	9.57
TPSA	174.62 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	11
Heavy Atoms	78
Complexity	—

Rule	Value
MW ≤ 500	1156.55
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane

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

Molecular Properties

Lipinski Rule of Five

Analyze methyl N-[(1S)-2-[(2S)-2-[4-[6-(1-benzothiophen-2-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane with MolForge

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