(2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide

C50H69N9O6 — CID 166115412

IUPAC(2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
SMILESC=CC(=O)N1CC[C@H](CN(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cc(CN(C)C)nn3C)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChIInChI=1S/C50H69N9O6/c1-11-44(61)57-19-17-32(28-57)27-55(9)45(31(3)4)47(62)51-41-22-33-20-35(23-37(60)21-33)34-15-16-42-38(24-34)39(46(58(42)12-2)43-25-36(29-54(7)8)52-56(43)10)26-50(5,6)30-65-49(64)40-14-13-18-59(53-40)48(41)63/h11,15-16,20-21,23-25,31-32,40-41,45,53,60H,1,12-14,17-19,22,26-30H2,2-10H3,(H,51,62)/t32-,40+,41+,45+/m1/s1
InChIKeyHBHAEOGYNBHPAZ-AZIVRBIQSA-N
MW892.16 g/mol
LogP5.14
Rot. Bonds11

About (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide

(2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide (PubChem CID 166115412) has the molecular formula C50H69N9O6 and a molecular weight of 892.16 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
PubChem CID166115412
Molecular FormulaC50H69N9O6
Molecular Weight892.16 g/mol
Exact Mass891.54
IUPAC Name(2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
SMILESC=CC(=O)N1CC[C@H](CN(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cc(CN(C)C)nn3C)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
InChIInChI=1S/C50H69N9O6/c1-11-44(61)57-19-17-32(28-57)27-55(9)45(31(3)4)47(62)51-41-22-33-20-35(23-37(60)21-33)34-15-16-42-38(24-34)39(46(58(42)12-2)43-25-36(29-54(7)8)52-56(43)10)26-50(5,6)30-65-49(64)40-14-13-18-59(53-40)48(41)63/h11,15-16,20-21,23-25,31-32,40-41,45,53,60H,1,12-14,17-19,22,26-30H2,2-10H3,(H,51,62)/t32-,40+,41+,45+/m1/s1
InChIKeyHBHAEOGYNBHPAZ-AZIVRBIQSA-N
XLogP5.14
TPSA157.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.16
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide (CID 166115412) is (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide is C=CC(=O)N1CC[C@H](CN(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cc(CN(C)C)nn3C)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.
What is the InChIKey of (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?
The InChIKey is HBHAEOGYNBHPAZ-AZIVRBIQSA-N. The full InChI is InChI=1S/C50H69N9O6/c1-11-44(61)57-19-17-32(28-57)27-55(9)45(31(3)4)47(62)51-41-22-33-20-35(23-37(60)21-33)34-15-16-42-38(24-34)39(46(58(42)12-2)43-25-36(29-54(7)8)52-56(43)10)26-50(5,6)30-65-49(64)40-14-13-18-59(53-40)48(41)63/h11,15-16,20-21,23-25,31-32,40-41,45,53,60H,1,12-14,17-19,22,26-30H2,2-10H3,(H,51,62)/t32-,40+,41+,45+/m1/s1.
What are the key properties of (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?
(2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide has a molecular weight of 892.16 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide is sourced from PubChem (CID 166115412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).