(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane

C51H65N9O8S — CID 158480602

About (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane

(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane (PubChem CID 158480602) has the molecular formula C51H65N9O8S and a molecular weight of 964.20 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane.

Molecular Properties

• Compound Name: (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane
• PubChem CID: 158480602
• Molecular Formula: C51H65N9O8S
• Molecular Weight: 964.20 g/mol
• Exact Mass: 963.47
• IUPAC Name: (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)C[C@@H](CCNC(N)=O)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.S
• InChI: InChI=1S/C51H63N9O8.H2S/c1-30-24-43(63)46(60(6)49(65)35(17-21-56-50(55)66)28-42(62)39-29-57-47(58-31(39)2)33-10-13-36(14-11-33)51(3,4)5)34-12-16-45(68-23-20-54)38(27-34)37-25-32(9-15-44(37)67-22-19-53)26-40(59-48(30)64)41(61)8-7-18-52;/h9-16,25,27,29-30,35,40,46H,7-8,17,19-24,26,28,53-54H2,1-6H3,(H,59,64)(H3,55,56,66);1H2/t30-,35-,40+,46+;/m1./s1
• InChIKey: HHLYSXZFXRYKHH-PDRGVRRNSA-N
• XLogP: 5.16
• TPSA: 275.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.20
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane?

The IUPAC name of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane (CID 158480602) is (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane.

What is the SMILES notation for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane?

The canonical SMILES for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane is Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)C[C@@H](CCNC(N)=O)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.S.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane?

The InChIKey is HHLYSXZFXRYKHH-PDRGVRRNSA-N. The full InChI is InChI=1S/C51H63N9O8.H2S/c1-30-24-43(63)46(60(6)49(65)35(17-21-56-50(55)66)28-42(62)39-29-57-47(58-31(39)2)33-10-13-36(14-11-33)51(3,4)5)34-12-16-45(68-23-20-54)38(27-34)37-25-32(9-15-44(37)67-22-19-53)26-40(59-48(30)64)41(61)8-7-18-52;/h9-16,25,27,29-30,35,40,46H,7-8,17,19-24,26,28,53-54H2,1-6H3,(H,59,64)(H3,55,56,66);1H2/t30-,35-,40+,46+;/m1./s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane?

(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane has a molecular weight of 964.20 g/mol, XLogP of 5.16, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-[2-(carbamoylamino)ethyl]-N-methyl-4-oxobutanamide;sulfane is sourced from PubChem (CID 158480602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).