(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C26H33N5O7S — CID 166633841

IUPAC(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCNC(=O)/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C26H33N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,10-11,18-20H,6,9,12-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/b11-10+/t18-,19-,20+/m1/s1
InChIKeyKCNRDLHVEGVZPR-XAERSFSZSA-N
MW559.65 g/mol
LogP-0.56
Rot. Bonds5

About (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166633841) has the molecular formula C26H33N5O7S and a molecular weight of 559.65 g/mol. Its IUPAC name is (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
PubChem CID166633841
Molecular FormulaC26H33N5O7S
Molecular Weight559.65 g/mol
Exact Mass559.21
IUPAC Name(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCNC(=O)/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C26H33N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,10-11,18-20H,6,9,12-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/b11-10+/t18-,19-,20+/m1/s1
InChIKeyKCNRDLHVEGVZPR-XAERSFSZSA-N
XLogP-0.56
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide with MolForge

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Related Compounds

Keap1-Nrf2-IN-6
CID 162678570
Keap1-Nrf2-IN-5
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(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
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Benzoic acid (S)-2-[(S)-2-((R)-2-amino-3-mercapto-propionylamino)-3-methyl-butyrylamino]-2-methoxycarbonyl-ethyl ester
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Cbz-Met-Gly-Pro-Phe-OMe
CID 155558126
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid
CID 166625287
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-fluorobenzoic acid
CID 166625900
4-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 166626528
(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166627008
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2,6-dimethylbenzoic acid
CID 166630382
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-(trifluoromethyl)benzoic acid
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CID 166632390

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The IUPAC name of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166633841) is (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.
What is the SMILES notation for (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The canonical SMILES for (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is CNC(=O)/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O.
What is the InChIKey of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The InChIKey is KCNRDLHVEGVZPR-XAERSFSZSA-N. The full InChI is InChI=1S/C26H33N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,10-11,18-20H,6,9,12-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/b11-10+/t18-,19-,20+/m1/s1.
What are the key properties of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 559.65 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166633841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).