(2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide

C57H77N9O10S — CID 176749824

About (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide

(2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide (PubChem CID 176749824) has the molecular formula C57H77N9O10S and a molecular weight of 1080.36 g/mol. Its IUPAC name is (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide
• PubChem CID: 176749824
• Molecular Formula: C57H77N9O10S
• Molecular Weight: 1080.36 g/mol
• Exact Mass: 1079.55
• IUPAC Name: (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide
• SMILES: CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CC3(COC3)C1)[C@@H](NC(=O)[C@H](O)[C@@H](C)CO)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C57H77N9O10S/c1-33(26-67)51(68)52(69)60-48-50(64-28-57(29-64)31-74-32-57)53-59-44(27-77-53)35-6-9-45-41(22-35)43(24-56(3,4)30-76-55(71)47-36-20-38(21-36)66(61-47)54(48)70)49(65(45)16-19-75-40-10-17-73-18-11-40)42-23-39(25-58-46(42)34(2)72-5)63-14-12-62(13-15-63)37-7-8-37/h6,9,22-23,25,27,33-34,36-38,40,47-48,50-51,61,67-68H,7-8,10-21,24,26,28-32H2,1-5H3,(H,60,69)/t33-,34+,36?,38?,47-,48+,50-,51+/m0/s1
• InChIKey: BICFQYYQKXTRPZ-BTTBQVNCSA-N
• XLogP: 4.48
• TPSA: 205.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.36
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide?

The IUPAC name of (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide (CID 176749824) is (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide.

What is the SMILES notation for (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide?

The canonical SMILES for (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide is CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CC3(COC3)C1)[C@@H](NC(=O)[C@H](O)[C@@H](C)CO)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide?

The InChIKey is BICFQYYQKXTRPZ-BTTBQVNCSA-N. The full InChI is InChI=1S/C57H77N9O10S/c1-33(26-67)51(68)52(69)60-48-50(64-28-57(29-64)31-74-32-57)53-59-44(27-77-53)35-6-9-45-41(22-35)43(24-56(3,4)30-76-55(71)47-36-20-38(21-36)66(61-47)54(48)70)49(65(45)16-19-75-40-10-17-73-18-11-40)42-23-39(25-58-46(42)34(2)72-5)63-14-12-62(13-15-63)37-7-8-37/h6,9,22-23,25,27,33-34,36-38,40,47-48,50-51,61,67-68H,7-8,10-21,24,26,28-32H2,1-5H3,(H,60,69)/t33-,34+,36?,38?,47-,48+,50-,51+/m0/s1.

What are the key properties of (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide?

(2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide has a molecular weight of 1080.36 g/mol, XLogP of 4.48, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,4-dihydroxy-3-methylbutanamide is sourced from PubChem (CID 176749824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).