N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C53H69N7O8 — CID 170045743

About N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 170045743) has the molecular formula C53H69N7O8 and a molecular weight of 932.18 g/mol. Its IUPAC name is N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 170045743
• Molecular Formula: C53H69N7O8
• Molecular Weight: 932.18 g/mol
• Exact Mass: 931.52
• IUPAC Name: N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(O)(C(=O)N(C)[C@@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccc(CN(C)C)c3)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C53H69N7O8/c1-10-45(63)58-21-19-53(67,30-58)50(66)57(9)46(34(3)4)48(64)54-43-25-36-23-39(26-40(62)24-36)37-16-17-44-41(27-37)42(47(59(44)11-2)38-15-12-14-35(22-38)29-56(7)8)28-51(5,6)32-68-33-52(31-61)18-13-20-60(55-52)49(43)65/h10,12,14-17,22-24,26-27,31,34,43,46,55,62,67H,1,11,13,18-21,25,28-30,32-33H2,2-9H3,(H,54,64)/t43-,46+,52-,53?/m0/s1
• InChIKey: FXNQDAMMUOZJRG-YHPAVVJVSA-N
• XLogP: 5.09
• TPSA: 176.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.18
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 170045743) is N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(O)(C(=O)N(C)[C@@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccc(CN(C)C)c3)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is FXNQDAMMUOZJRG-YHPAVVJVSA-N. The full InChI is InChI=1S/C53H69N7O8/c1-10-45(63)58-21-19-53(67,30-58)50(66)57(9)46(34(3)4)48(64)54-43-25-36-23-39(26-40(62)24-36)37-16-17-44-41(27-37)42(47(59(44)11-2)38-15-12-14-35(22-38)29-56(7)8)28-51(5,6)32-68-33-52(31-61)18-13-20-60(55-52)49(43)65/h10,12,14-17,22-24,26-27,31,34,43,46,55,62,67H,1,11,13,18-21,25,28-30,32-33H2,2-9H3,(H,54,64)/t43-,46+,52-,53?/m0/s1.

What are the key properties of N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 932.18 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(8S,14R)-21-[3-[(dimethylamino)methyl]phenyl]-22-ethyl-14-formyl-4-hydroxy-18,18-dimethyl-9-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170045743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).