benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C43H46N10O9S2 — CID 56628810

IUPACbenzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCN1CCN(C(=O)NC(C(=O)NC2S[C@H]3CC(=O)N3C(C(=O)OC(c3ccccc3)c3ccccc3)=C2CSc2nnnn2C)c2cccc(NC(=O)OC(C)(C)C)c2)C(=O)C1=O
InChIInChI=1S/C43H46N10O9S2/c1-6-51-20-21-52(38(57)37(51)56)40(59)45-32(27-18-13-19-28(22-27)44-42(60)62-43(2,3)4)35(55)46-36-29(24-63-41-47-48-49-50(41)5)33(53-30(54)23-31(53)64-36)39(58)61-34(25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-19,22,31-32,34,36H,6,20-21,23-24H2,1-5H3,(H,44,60)(H,45,59)(H,46,55)/t31-,32?,36?/m0/s1
InChIKeyCOPJLDPLEAZONV-AQYZJEGOSA-N
MW911.04 g/mol
LogP4.13
Rot. Bonds13

About benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56628810) has the molecular formula C43H46N10O9S2 and a molecular weight of 911.04 g/mol. Its IUPAC name is benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID56628810
Molecular FormulaC43H46N10O9S2
Molecular Weight911.04 g/mol
Exact Mass910.29
IUPAC Namebenzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCN1CCN(C(=O)NC(C(=O)NC2S[C@H]3CC(=O)N3C(C(=O)OC(c3ccccc3)c3ccccc3)=C2CSc2nnnn2C)c2cccc(NC(=O)OC(C)(C)C)c2)C(=O)C1=O
InChIInChI=1S/C43H46N10O9S2/c1-6-51-20-21-52(38(57)37(51)56)40(59)45-32(27-18-13-19-28(22-27)44-42(60)62-43(2,3)4)35(55)46-36-29(24-63-41-47-48-49-50(41)5)33(53-30(54)23-31(53)64-36)39(58)61-34(25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-19,22,31-32,34,36H,6,20-21,23-24H2,1-5H3,(H,44,60)(H,45,59)(H,46,55)/t31-,32?,36?/m0/s1
InChIKeyCOPJLDPLEAZONV-AQYZJEGOSA-N
XLogP4.13
TPSA227.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.04
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56628810) is benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)NC2S[C@H]3CC(=O)N3C(C(=O)OC(c3ccccc3)c3ccccc3)=C2CSc2nnnn2C)c2cccc(NC(=O)OC(C)(C)C)c2)C(=O)C1=O.
What is the InChIKey of benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is COPJLDPLEAZONV-AQYZJEGOSA-N. The full InChI is InChI=1S/C43H46N10O9S2/c1-6-51-20-21-52(38(57)37(51)56)40(59)45-32(27-18-13-19-28(22-27)44-42(60)62-43(2,3)4)35(55)46-36-29(24-63-41-47-48-49-50(41)5)33(53-30(54)23-31(53)64-36)39(58)61-34(25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-19,22,31-32,34,36H,6,20-21,23-24H2,1-5H3,(H,44,60)(H,45,59)(H,46,55)/t31-,32?,36?/m0/s1.
What are the key properties of benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 911.04 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-4-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56628810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).