(6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C47H52N11O13S2+ — CID 56628496

IUPAC(6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC[N+]1(c2ccccc2NC(=O)OCC(C(=O)OC)(c2ccccc2)c2ccccc2NC(=O)OC(C)(C)C)CCN(C(=O)NCC(=O)NC2S[C@H]3CC(=O)N3C(C(=O)O)=C2CSc2nnnn2C)C(=O)C1=O
InChIInChI=1S/C47H51N11O13S2/c1-7-58(22-21-56(38(61)39(58)62)42(66)48-24-33(59)51-37-28(25-72-43-52-53-54-55(43)5)36(40(63)64)57-34(60)23-35(57)73-37)32-20-14-13-19-31(32)50-44(67)70-26-47(41(65)69-6,27-15-9-8-10-16-27)29-17-11-12-18-30(29)49-45(68)71-46(2,3)4/h8-20,35,37H,7,21-26H2,1-6H3,(H4-,48,49,50,51,59,63,64,66,67,68)/p+1/t35-,37?,47?,58?/m0/s1
InChIKeySBBPVPLLSIFWCQ-ZRMZTSAZSA-O
MW1043.13 g/mol
LogP3.55
Rot. Bonds16

About (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56628496) has the molecular formula C47H52N11O13S2+ and a molecular weight of 1043.13 g/mol. Its IUPAC name is (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56628496
Molecular FormulaC47H52N11O13S2+
Molecular Weight1043.13 g/mol
Exact Mass1042.32
IUPAC Name(6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC[N+]1(c2ccccc2NC(=O)OCC(C(=O)OC)(c2ccccc2)c2ccccc2NC(=O)OC(C)(C)C)CCN(C(=O)NCC(=O)NC2S[C@H]3CC(=O)N3C(C(=O)O)=C2CSc2nnnn2C)C(=O)C1=O
InChIInChI=1S/C47H51N11O13S2/c1-7-58(22-21-56(38(61)39(58)62)42(66)48-24-33(59)51-37-28(25-72-43-52-53-54-55(43)5)36(40(63)64)57-34(60)23-35(57)73-37)32-20-14-13-19-31(32)50-44(67)70-26-47(41(65)69-6,27-15-9-8-10-16-27)29-17-11-12-18-30(29)49-45(68)71-46(2,3)4/h8-20,35,37H,7,21-26H2,1-6H3,(H4-,48,49,50,51,59,63,64,66,67,68)/p+1/t35-,37?,47?,58?/m0/s1
InChIKeySBBPVPLLSIFWCQ-ZRMZTSAZSA-O
XLogP3.55
TPSA299.75 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.13
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56628496) is (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC[N+]1(c2ccccc2NC(=O)OCC(C(=O)OC)(c2ccccc2)c2ccccc2NC(=O)OC(C)(C)C)CCN(C(=O)NCC(=O)NC2S[C@H]3CC(=O)N3C(C(=O)O)=C2CSc2nnnn2C)C(=O)C1=O.
What is the InChIKey of (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SBBPVPLLSIFWCQ-ZRMZTSAZSA-O. The full InChI is InChI=1S/C47H51N11O13S2/c1-7-58(22-21-56(38(61)39(58)62)42(66)48-24-33(59)51-37-28(25-72-43-52-53-54-55(43)5)36(40(63)64)57-34(60)23-35(57)73-37)32-20-14-13-19-31(32)50-44(67)70-26-47(41(65)69-6,27-15-9-8-10-16-27)29-17-11-12-18-30(29)49-45(68)71-46(2,3)4/h8-20,35,37H,7,21-26H2,1-6H3,(H4-,48,49,50,51,59,63,64,66,67,68)/p+1/t35-,37?,47?,58?/m0/s1.
What are the key properties of (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1043.13 g/mol, XLogP of 3.55, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56628496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).