butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H36N6O11S — CID 56624420

IUPACbutyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=C(C(NC(=O)C(NC(=O)N2CCN(CC)C(=O)C2=O)c2ccccc2)OC(C)=O)CS(=O)[C@@H]2[C@@H](NC=O)C(=O)N12
InChIInChI=1S/C30H36N6O11S/c1-4-6-14-46-29(43)22-19(15-48(45)28-21(31-16-37)25(40)36(22)28)24(47-17(3)38)33-23(39)20(18-10-8-7-9-11-18)32-30(44)35-13-12-34(5-2)26(41)27(35)42/h7-11,16,20-21,24,28H,4-6,12-15H2,1-3H3,(H,31,37)(H,32,44)(H,33,39)/t20?,21-,24?,28+,48?/m0/s1
InChIKeyBGBKEAYMSJGZCD-GZMNRBPSSA-N
MW688.72 g/mol
LogP-1.22
Rot. Bonds13

About butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56624420) has the molecular formula C30H36N6O11S and a molecular weight of 688.72 g/mol. Its IUPAC name is butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID56624420
Molecular FormulaC30H36N6O11S
Molecular Weight688.72 g/mol
Exact Mass688.22
IUPAC Namebutyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=C(C(NC(=O)C(NC(=O)N2CCN(CC)C(=O)C2=O)c2ccccc2)OC(C)=O)CS(=O)[C@@H]2[C@@H](NC=O)C(=O)N12
InChIInChI=1S/C30H36N6O11S/c1-4-6-14-46-29(43)22-19(15-48(45)28-21(31-16-37)25(40)36(22)28)24(47-17(3)38)33-23(39)20(18-10-8-7-9-11-18)32-30(44)35-13-12-34(5-2)26(41)27(35)42/h7-11,16,20-21,24,28H,4-6,12-15H2,1-3H3,(H,31,37)(H,32,44)(H,33,39)/t20?,21-,24?,28+,48?/m0/s1
InChIKeyBGBKEAYMSJGZCD-GZMNRBPSSA-N
XLogP-1.22
TPSA217.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56624420) is butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCOC(=O)C1=C(C(NC(=O)C(NC(=O)N2CCN(CC)C(=O)C2=O)c2ccccc2)OC(C)=O)CS(=O)[C@@H]2[C@@H](NC=O)C(=O)N12.
What is the InChIKey of butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BGBKEAYMSJGZCD-GZMNRBPSSA-N. The full InChI is InChI=1S/C30H36N6O11S/c1-4-6-14-46-29(43)22-19(15-48(45)28-21(31-16-37)25(40)36(22)28)24(47-17(3)38)33-23(39)20(18-10-8-7-9-11-18)32-30(44)35-13-12-34(5-2)26(41)27(35)42/h7-11,16,20-21,24,28H,4-6,12-15H2,1-3H3,(H,31,37)(H,32,44)(H,33,39)/t20?,21-,24?,28+,48?/m0/s1.
What are the key properties of butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 688.72 g/mol, XLogP of -1.22, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56624420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).