N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide

C42H45N5O7S — CID 16663249

IUPACN-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide
SMILESC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(NC(=O)CCC(C)(C)S)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C42H45N5O7S/c1-24-9-29-18-43-33-16-37(35(51-5)14-31(33)40(49)46(29)20-24)53-22-26-11-27(13-28(12-26)45-39(48)7-8-42(3,4)55)23-54-38-17-34-32(15-36(38)52-6)41(50)47-21-25(2)10-30(47)19-44-34/h11-19,29-30,55H,1-2,7-10,20-23H2,3-6H3,(H,45,48)/t29-,30-/m0/s1
InChIKeyWNZGZSGUDSYEMD-KYJUHHDHSA-N
MW763.92 g/mol
LogP7.26
Rot. Bonds12

About N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide

N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide (PubChem CID 16663249) has the molecular formula C42H45N5O7S and a molecular weight of 763.92 g/mol. Its IUPAC name is N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide.

Molecular Properties

Compound NameN-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide
PubChem CID16663249
Molecular FormulaC42H45N5O7S
Molecular Weight763.92 g/mol
Exact Mass763.30
IUPAC NameN-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide
SMILESC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(NC(=O)CCC(C)(C)S)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C42H45N5O7S/c1-24-9-29-18-43-33-16-37(35(51-5)14-31(33)40(49)46(29)20-24)53-22-26-11-27(13-28(12-26)45-39(48)7-8-42(3,4)55)23-54-38-17-34-32(15-36(38)52-6)41(50)47-21-25(2)10-30(47)19-44-34/h11-19,29-30,55H,1-2,7-10,20-23H2,3-6H3,(H,45,48)/t29-,30-/m0/s1
InChIKeyWNZGZSGUDSYEMD-KYJUHHDHSA-N
XLogP7.26
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.92
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide?
The IUPAC name of N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide (CID 16663249) is N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide.
What is the SMILES notation for N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide?
The canonical SMILES for N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide is C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(NC(=O)CCC(C)(C)S)c4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide?
The InChIKey is WNZGZSGUDSYEMD-KYJUHHDHSA-N. The full InChI is InChI=1S/C42H45N5O7S/c1-24-9-29-18-43-33-16-37(35(51-5)14-31(33)40(49)46(29)20-24)53-22-26-11-27(13-28(12-26)45-39(48)7-8-42(3,4)55)23-54-38-17-34-32(15-36(38)52-6)41(50)47-21-25(2)10-30(47)19-44-34/h11-19,29-30,55H,1-2,7-10,20-23H2,3-6H3,(H,45,48)/t29-,30-/m0/s1.
What are the key properties of N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide?
N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide has a molecular weight of 763.92 g/mol, XLogP of 7.26, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-methyl-4-sulfanylpentanamide is sourced from PubChem (CID 16663249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).