(2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide

C50H63N9O10S — CID 158168591

About (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide

(2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide (PubChem CID 158168591) has the molecular formula C50H63N9O10S and a molecular weight of 982.17 g/mol. Its IUPAC name is (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide
• PubChem CID: 158168591
• Molecular Formula: C50H63N9O10S
• Molecular Weight: 982.17 g/mol
• Exact Mass: 981.44
• IUPAC Name: (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CNS(N)(=O)=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)-c2cc1cc(OCCN)c2O
• InChI: InChI=1S/C50H63N9O10S/c1-28-21-41(62)45(59(7)49(65)34(27-55-70(54,66)67)25-40(61)44-29(2)56-47(57-30(44)3)32-11-13-35(14-12-32)50(4,5)6)33-24-37(46(63)43(26-33)69-20-18-53)36-22-31(10-15-42(36)68-19-17-52)23-38(58-48(28)64)39(60)9-8-16-51/h10-15,22,24,26,28,34,38,45,55,63H,8-9,17-21,23,25,27,52-53H2,1-7H3,(H,58,64)(H2,54,66,67)/t28-,34+,38+,45+/m1/s1
• InChIKey: SQEIQRGSKSMVLE-BNXUCZDYSA-N
• XLogP: 3.80
• TPSA: 313.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.17
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide?

The IUPAC name of (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide (CID 158168591) is (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide.

What is the SMILES notation for (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide?

The canonical SMILES for (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CNS(N)(=O)=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)-c2cc1cc(OCCN)c2O.

What is the InChIKey of (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide?

The InChIKey is SQEIQRGSKSMVLE-BNXUCZDYSA-N. The full InChI is InChI=1S/C50H63N9O10S/c1-28-21-41(62)45(59(7)49(65)34(27-55-70(54,66)67)25-40(61)44-29(2)56-47(57-30(44)3)32-11-13-35(14-12-32)50(4,5)6)33-24-37(46(63)43(26-33)69-20-18-53)36-22-31(10-15-42(36)68-19-17-52)23-38(58-48(28)64)39(60)9-8-16-51/h10-15,22,24,26,28,34,38,45,55,63H,8-9,17-21,23,25,27,52-53H2,1-7H3,(H,58,64)(H2,54,66,67)/t28-,34+,38+,45+/m1/s1.

What are the key properties of (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide?

(2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide has a molecular weight of 982.17 g/mol, XLogP of 3.80, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,11R,14S)-3,17-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxo-2-[(sulfamoylamino)methyl]butanamide is sourced from PubChem (CID 158168591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).