methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C28H33FN6O5 — CID 146349125

IUPACmethyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C28H33FN6O5/c1-34(2)24(36)9-5-4-7-20(32-28(39)40-3)26(37)31-21-8-6-12-35(27(21)38)16-23-30-22-15-19(29)14-18(25(22)33-23)13-17-10-11-17/h5-6,8-9,12,14-15,17,20H,4,7,10-11,13,16H2,1-3H3,(H,30,33)(H,31,37)(H,32,39)/b9-5+/t20-/m0/s1
InChIKeyKGQKLZVVFTUURD-MRSBXDGLSA-N
MW552.61 g/mol
LogP2.95
Rot. Bonds11

About methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146349125) has the molecular formula C28H33FN6O5 and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146349125
Molecular FormulaC28H33FN6O5
Molecular Weight552.61 g/mol
Exact Mass552.25
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C28H33FN6O5/c1-34(2)24(36)9-5-4-7-20(32-28(39)40-3)26(37)31-21-8-6-12-35(27(21)38)16-23-30-22-15-19(29)14-18(25(22)33-23)13-17-10-11-17/h5-6,8-9,12,14-15,17,20H,4,7,10-11,13,16H2,1-3H3,(H,30,33)(H,31,37)(H,32,39)/b9-5+/t20-/m0/s1
InChIKeyKGQKLZVVFTUURD-MRSBXDGLSA-N
XLogP2.95
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146349125) is methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is KGQKLZVVFTUURD-MRSBXDGLSA-N. The full InChI is InChI=1S/C28H33FN6O5/c1-34(2)24(36)9-5-4-7-20(32-28(39)40-3)26(37)31-21-8-6-12-35(27(21)38)16-23-30-22-15-19(29)14-18(25(22)33-23)13-17-10-11-17/h5-6,8-9,12,14-15,17,20H,4,7,10-11,13,16H2,1-3H3,(H,30,33)(H,31,37)(H,32,39)/b9-5+/t20-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 552.61 g/mol, XLogP of 2.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146349125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).