(2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide

C51H62IN7O7 — CID 170210481

IUPAC(2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@](I)(C(=O)N2CC[C@H](C)[C@H]2C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C1
InChIInChI=1S/C51H62IN7O7/c1-8-42(60)56-24-20-51(52,29-56)49(64)58-23-19-31(3)44(58)46(61)54-40-26-33-13-10-14-34(25-33)35-17-18-41-37(27-35)38(45(57(41)9-2)36-15-11-21-53-43(36)32(4)65-7)28-50(5,6)30-66-48(63)39-16-12-22-59(55-39)47(40)62/h8,10-11,13-15,17-18,21,25,27,31-32,39-40,44,55H,1,9,12,16,19-20,22-24,26,28-30H2,2-7H3,(H,54,61)/t31-,32-,39-,40-,44-,51-/m0/s1
InChIKeyQRCMQZIRDLYUNW-YDEHOWAISA-N
MW1012.00 g/mol
LogP6.58
Rot. Bonds8

About (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide

(2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 170210481) has the molecular formula C51H62IN7O7 and a molecular weight of 1012.00 g/mol. Its IUPAC name is (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide
PubChem CID170210481
Molecular FormulaC51H62IN7O7
Molecular Weight1012.00 g/mol
Exact Mass1011.38
IUPAC Name(2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@](I)(C(=O)N2CC[C@H](C)[C@H]2C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C1
InChIInChI=1S/C51H62IN7O7/c1-8-42(60)56-24-20-51(52,29-56)49(64)58-23-19-31(3)44(58)46(61)54-40-26-33-13-10-14-34(25-33)35-17-18-41-37(27-35)38(45(57(41)9-2)36-15-11-21-53-43(36)32(4)65-7)28-50(5,6)30-66-48(63)39-16-12-22-59(55-39)47(40)62/h8,10-11,13-15,17-18,21,25,27,31-32,39-40,44,55H,1,9,12,16,19-20,22-24,26,28-30H2,2-7H3,(H,54,61)/t31-,32-,39-,40-,44-,51-/m0/s1
InChIKeyQRCMQZIRDLYUNW-YDEHOWAISA-N
XLogP6.58
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.00
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-propan-2-ylurea
CID 170076884
(1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane
CID 159260446
N-[(2S)-1-[[(14S)-22-ethyl-21-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
CID 167202367
(2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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-methylbutanamide
CID 168983362
(Z)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-2-(2-fluoropropan-2-yl)but-2-enamide
CID 170075019
(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-21-[2-[(1S)-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]amino]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane
CID 159985608
(3S)-N-[(2S,3R)-1-[[(8S)-22-ethyl-21-[2-[(1S)-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]amino]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170048576
tert-butyl N-[(2S)-1-[[(14S)-22-ethyl-21-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 168880418
(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-methyl-5-(prop-2-enoylamino)imidazol-2-yl]oxymethyl]butanamide
CID 167844872
(3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide
CID 167335456
N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-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]-2-ethynylcyclobutane-1-carboxamide
CID 170418841
N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-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]-2,3-dimethylbut-2-enamide;sulfane
CID 159447849

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide (CID 170210481) is (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide is C=CC(=O)N1CC[C@@](I)(C(=O)N2CC[C@H](C)[C@H]2C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C1.
What is the InChIKey of (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide?
The InChIKey is QRCMQZIRDLYUNW-YDEHOWAISA-N. The full InChI is InChI=1S/C51H62IN7O7/c1-8-42(60)56-24-20-51(52,29-56)49(64)58-23-19-31(3)44(58)46(61)54-40-26-33-13-10-14-34(25-33)35-17-18-41-37(27-35)38(45(57(41)9-2)36-15-11-21-53-43(36)32(4)65-7)28-50(5,6)30-66-48(63)39-16-12-22-59(55-39)47(40)62/h8,10-11,13-15,17-18,21,25,27,31-32,39-40,44,55H,1,9,12,16,19-20,22-24,26,28-30H2,2-7H3,(H,54,61)/t31-,32-,39-,40-,44-,51-/m0/s1.
What are the key properties of (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide?
(2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 1012.00 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-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]-1-[(3S)-3-iodo-1-prop-2-enoylpyrrolidine-3-carbonyl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170210481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).