(2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane

C51H63ClN6O7S — CID 159483880

About (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane

(2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane (PubChem CID 159483880) has the molecular formula C51H63ClN6O7S and a molecular weight of 939.62 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane
• PubChem CID: 159483880
• Molecular Formula: C51H63ClN6O7S
• Molecular Weight: 939.62 g/mol
• Exact Mass: 938.42
• IUPAC Name: (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane
• SMILES: C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.S
• InChI: InChI=1S/C51H61ClN6O7.H2S/c1-31-25-45(61)48(58(5)50(63)36(18-20-54)30-44(60)38-15-11-34(29-41(38)52)33-9-13-37(14-10-33)51(2,3)4)35-12-17-47(65-24-22-56)40(28-35)39-26-32(8-16-46(39)64-23-21-55)27-42(57-49(31)62)43(59)7-6-19-53;/h8-17,26,28-29,31,36,42,48H,6-7,18,20-25,27,30,54-56H2,1-5H3,(H,57,62);1H2/t31-,36-,42+,48+;/m1./s1
• InChIKey: LXIMDJFNUSYMSC-UTVLRQSHSA-N
• XLogP: 7.01
• TPSA: 220.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.62
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane?

The IUPAC name of (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane (CID 159483880) is (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane?

The canonical SMILES for (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane is C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.S.

What is the InChIKey of (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane?

The InChIKey is LXIMDJFNUSYMSC-UTVLRQSHSA-N. The full InChI is InChI=1S/C51H61ClN6O7.H2S/c1-31-25-45(61)48(58(5)50(63)36(18-20-54)30-44(60)38-15-11-34(29-41(38)52)33-9-13-37(14-10-33)51(2,3)4)35-12-17-47(65-24-22-56)40(28-35)39-26-32(8-16-46(39)64-23-21-55)27-42(57-49(31)62)43(59)7-6-19-53;/h8-17,26,28-29,31,36,42,48H,6-7,18,20-25,27,30,54-56H2,1-5H3,(H,57,62);1H2/t31-,36-,42+,48+;/m1./s1.

What are the key properties of (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane?

(2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane has a molecular weight of 939.62 g/mol, XLogP of 7.01, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-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-[4-(4-tert-butylphenyl)-2-chlorophenyl]-N-methyl-4-oxobutanamide;sulfane is sourced from PubChem (CID 159483880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).