(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine

C66H76N14O15S2 — CID 159062097

IUPAC(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)OCc3cnnn3Cc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CC.O=C(OCc1cnnn1Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H28N6O6S.C17H14N4O5.C16H19N3O4S.C6H15N/c1-27(2)21(25(36)37)33-23(35)20(24(33)40-27)29-22(34)19(17-11-7-4-8-12-17)30-26(38)39-15-18-13-28-31-32(18)14-16-9-5-3-6-10-16;22-17(26-16-8-6-14(7-9-16)21(23)24)25-12-15-10-18-19-20(15)11-13-4-2-1-3-5-13;1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-4-7(5-2)6-3/h3-13,19-21,24H,14-15H2,1-2H3,(H,29,34)(H,30,38)(H,36,37);1-10H,11-12H2;3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);4-6H2,1-3H3/t19-,20-,21+,24-;;9-,10-,11+,14-;/m1.1./s1
InChIKeyJYPGRUGEBRUCPO-SWRYVATOSA-N
MW1369.55 g/mol
LogP6.54
Rot. Bonds22

About (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine

(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine (PubChem CID 159062097) has the molecular formula C66H76N14O15S2 and a molecular weight of 1369.55 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine
PubChem CID159062097
Molecular FormulaC66H76N14O15S2
Molecular Weight1369.55 g/mol
Exact Mass1368.51
IUPAC Name(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)OCc3cnnn3Cc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CC.O=C(OCc1cnnn1Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H28N6O6S.C17H14N4O5.C16H19N3O4S.C6H15N/c1-27(2)21(25(36)37)33-23(35)20(24(33)40-27)29-22(34)19(17-11-7-4-8-12-17)30-26(38)39-15-18-13-28-31-32(18)14-16-9-5-3-6-10-16;22-17(26-16-8-6-14(7-9-16)21(23)24)25-12-15-10-18-19-20(15)11-13-4-2-1-3-5-13;1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-4-7(5-2)6-3/h3-13,19-21,24H,14-15H2,1-2H3,(H,29,34)(H,30,38)(H,36,37);1-10H,11-12H2;3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);4-6H2,1-3H3/t19-,20-,21+,24-;;9-,10-,11+,14-;/m1.1./s1
InChIKeyJYPGRUGEBRUCPO-SWRYVATOSA-N
XLogP6.54
TPSA381.10 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.55
LogP ≤ 56.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine with MolForge

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Related Compounds

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173434900
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
(2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;N,N-diethylethanamine
CID 173446599
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70501588
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 22822022
methyl (2S,5R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173418563
(2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22796515

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine?
The IUPAC name of (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine (CID 159062097) is (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine.
What is the SMILES notation for (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine?
The canonical SMILES for (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)OCc3cnnn3Cc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CC.O=C(OCc1cnnn1Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine?
The InChIKey is JYPGRUGEBRUCPO-SWRYVATOSA-N. The full InChI is InChI=1S/C27H28N6O6S.C17H14N4O5.C16H19N3O4S.C6H15N/c1-27(2)21(25(36)37)33-23(35)20(24(33)40-27)29-22(34)19(17-11-7-4-8-12-17)30-26(38)39-15-18-13-28-31-32(18)14-16-9-5-3-6-10-16;22-17(26-16-8-6-14(7-9-16)21(23)24)25-12-15-10-18-19-20(15)11-13-4-2-1-3-5-13;1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-4-7(5-2)6-3/h3-13,19-21,24H,14-15H2,1-2H3,(H,29,34)(H,30,38)(H,36,37);1-10H,11-12H2;3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);4-6H2,1-3H3/t19-,20-,21+,24-;;9-,10-,11+,14-;/m1.1./s1.
What are the key properties of (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine?
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine has a molecular weight of 1369.55 g/mol, XLogP of 6.54, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine is sourced from PubChem (CID 159062097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).