(3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C54H71N7O8 — CID 156736998

About (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 156736998) has the molecular formula C54H71N7O8 and a molecular weight of 946.20 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 156736998
• Molecular Formula: C54H71N7O8
• Molecular Weight: 946.20 g/mol
• Exact Mass: 945.54
• IUPAC Name: (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccc(CN(C)C)cc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C54H71N7O8/c1-11-47(63)59-21-19-37(30-59)51(65)58(9)48(33(3)4)50(64)55-45-25-35-23-38(26-40(62)24-35)36-16-18-46-42(27-36)43(28-54(5,6)32-69-53(67)44-14-13-20-61(56-44)52(45)66)49(60(46)12-2)41-17-15-34(29-57(7)8)22-39(41)31-68-10/h11,15-18,22-24,26-27,33,37,44-45,48,56,62H,1,12-14,19-21,25,28-32H2,2-10H3,(H,55,64)/t37-,44-,45?,48-/m0/s1
• InChIKey: GNTYLXXPTTUZEJ-GLTIREIDSA-N
• XLogP: 6.07
• TPSA: 165.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.20
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 156736998) is (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccc(CN(C)C)cc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is GNTYLXXPTTUZEJ-GLTIREIDSA-N. The full InChI is InChI=1S/C54H71N7O8/c1-11-47(63)59-21-19-37(30-59)51(65)58(9)48(33(3)4)50(64)55-45-25-35-23-38(26-40(62)24-35)36-16-18-46-42(27-36)43(28-54(5,6)32-69-53(67)44-14-13-20-61(56-44)52(45)66)49(60(46)12-2)41-17-15-34(29-57(7)8)22-39(41)31-68-10/h11,15-18,22-24,26-27,33,37,44-45,48,56,62H,1,12-14,19-21,25,28-32H2,2-10H3,(H,55,64)/t37-,44-,45?,48-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 946.20 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(14S)-21-[4-[(dimethylamino)methyl]-2-(methoxymethyl)phenyl]-22-ethyl-4-hydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156736998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).