(2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide

C54H69N7O8 — CID 167844877

IUPAC(2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide
SMILESCCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@@H](COC1CN(C(=O)C#C[C@H]3COCCN3C)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C54H69N7O8/c1-9-60-47-19-17-38-27-42(47)43(50(60)41-15-11-21-55-49(41)35(4)66-8)28-54(5,6)33-69-53(65)45-16-12-22-61(57-45)52(64)46(26-36-13-10-14-37(38)25-36)56-51(63)44(34(2)3)32-68-40-29-59(30-40)48(62)20-18-39-31-67-24-23-58(39)7/h10-11,13-15,17,19,21,25,27,34-35,39-40,44-46,57H,9,12,16,22-24,26,28-33H2,1-8H3,(H,56,63)/t35?,39-,44-,45-,46-/m0/s1
InChIKeyNXXOXUHSBIIFEW-SDAAWFNDSA-N
MW944.19 g/mol
LogP5.58
Rot. Bonds10

About (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide

(2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide (PubChem CID 167844877) has the molecular formula C54H69N7O8 and a molecular weight of 944.19 g/mol. Its IUPAC name is (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide.

Molecular Properties

Compound Name(2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide
PubChem CID167844877
Molecular FormulaC54H69N7O8
Molecular Weight944.19 g/mol
Exact Mass943.52
IUPAC Name(2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide
SMILESCCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@@H](COC1CN(C(=O)C#C[C@H]3COCCN3C)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C54H69N7O8/c1-9-60-47-19-17-38-27-42(47)43(50(60)41-15-11-21-55-49(41)35(4)66-8)28-54(5,6)33-69-53(65)45-16-12-22-61(57-45)52(64)46(26-36-13-10-14-37(38)25-36)56-51(63)44(34(2)3)32-68-40-29-59(30-40)48(62)20-18-39-31-67-24-23-58(39)7/h10-11,13-15,17,19,21,25,27,34-35,39-40,44-46,57H,9,12,16,22-24,26,28-33H2,1-8H3,(H,56,63)/t35?,39-,44-,45-,46-/m0/s1
InChIKeyNXXOXUHSBIIFEW-SDAAWFNDSA-N
XLogP5.58
TPSA156.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.19
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide?
The IUPAC name of (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide (CID 167844877) is (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide.
What is the SMILES notation for (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide?
The canonical SMILES for (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@@H](COC1CN(C(=O)C#C[C@H]3COCCN3C)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.
What is the InChIKey of (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide?
The InChIKey is NXXOXUHSBIIFEW-SDAAWFNDSA-N. The full InChI is InChI=1S/C54H69N7O8/c1-9-60-47-19-17-38-27-42(47)43(50(60)41-15-11-21-55-49(41)35(4)66-8)28-54(5,6)33-69-53(65)45-16-12-22-61(57-45)52(64)46(26-36-13-10-14-37(38)25-36)56-51(63)44(34(2)3)32-68-40-29-59(30-40)48(62)20-18-39-31-67-24-23-58(39)7/h10-11,13-15,17,19,21,25,27,34-35,39-40,44-46,57H,9,12,16,22-24,26,28-33H2,1-8H3,(H,56,63)/t35?,39-,44-,45-,46-/m0/s1.
What are the key properties of (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide?
(2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide has a molecular weight of 944.19 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-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]-3-methyl-2-[[1-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]azetidin-3-yl]oxymethyl]butanamide is sourced from PubChem (CID 167844877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).