(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide

C54H68N8O10S — CID 168856042

About (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide

(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide (PubChem CID 168856042) has the molecular formula C54H68N8O10S and a molecular weight of 1021.25 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide
• PubChem CID: 168856042
• Molecular Formula: C54H68N8O10S
• Molecular Weight: 1021.25 g/mol
• Exact Mass: 1020.48
• IUPAC Name: (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)S(=O)(=O)[C@@H]1N[C@H]1c1ccc(OC)cc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H68N8O10S/c1-10-61-45-18-15-35-26-40(45)41(49(61)42-28-55-20-19-36(42)30-70-8)27-54(4,5)31-72-53(67)43-12-11-21-62(58-43)52(66)44(24-33-22-37(35)25-38(63)23-33)56-50(65)48(32(2)3)60(7)46(64)29-59(6)73(68,69)51-47(57-51)34-13-16-39(71-9)17-14-34/h13-20,22-23,25-26,28,32,43-44,47-48,51,57-58,63H,10-12,21,24,27,29-31H2,1-9H3,(H,56,65)/t43-,44-,47-,48-,51-/m0/s1
• InChIKey: QZSOHPHNZDYBCY-BJKDTGMXSA-N
• XLogP: 5.31
• TPSA: 223.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.25
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide (CID 168856042) is (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)S(=O)(=O)[C@@H]1N[C@H]1c1ccc(OC)cc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide?

The InChIKey is QZSOHPHNZDYBCY-BJKDTGMXSA-N. The full InChI is InChI=1S/C54H68N8O10S/c1-10-61-45-18-15-35-26-40(45)41(49(61)42-28-55-20-19-36(42)30-70-8)27-54(4,5)31-72-53(67)43-12-11-21-62(58-43)52(66)44(24-33-22-37(35)25-38(63)23-33)56-50(65)48(32(2)3)60(7)46(64)29-59(6)73(68,69)51-47(57-51)34-13-16-39(71-9)17-14-34/h13-20,22-23,25-26,28,32,43-44,47-48,51,57-58,63H,10-12,21,24,27,29-31H2,1-9H3,(H,56,65)/t43-,44-,47-,48-,51-/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide?

(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide has a molecular weight of 1021.25 g/mol, XLogP of 5.31, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[[2-[[(2S,3S)-3-(4-methoxyphenyl)aziridin-2-yl]sulfonyl-methylamino]acetyl]-methylamino]-3-methylbutanamide is sourced from PubChem (CID 168856042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).