(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C50H50N8O12S2 — CID 54227736

IUPAC(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](N(C(=O)c3ccc(CCc4ccc(C(=O)N(C(=O)C(NC(N)=O)c5ccccc5)[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)cc4)cc3)C(=O)C(NC(N)=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C50H50N8O12S2/c1-49(2)35(45(65)66)57-41(63)33(43(57)71-49)55(39(61)31(53-47(51)69)27-11-7-5-8-12-27)37(59)29-21-17-25(18-22-29)15-16-26-19-23-30(24-20-26)38(60)56(40(62)32(54-48(52)70)28-13-9-6-10-14-28)34-42(64)58-36(46(67)68)50(3,4)72-44(34)58/h5-14,17-24,31-36,43-44H,15-16H2,1-4H3,(H,65,66)(H,67,68)(H3,51,53,69)(H3,52,54,70)/t31?,32?,33-,34-,35+,36+,43-,44-/m1/s1
InChIKeyQHAXQTJHVACRTN-FWOFYWKUSA-N
MW1019.13 g/mol
LogP3.26
Rot. Bonds15

About (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54227736) has the molecular formula C50H50N8O12S2 and a molecular weight of 1019.13 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54227736
Molecular FormulaC50H50N8O12S2
Molecular Weight1019.13 g/mol
Exact Mass1018.30
IUPAC Name(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](N(C(=O)c3ccc(CCc4ccc(C(=O)N(C(=O)C(NC(N)=O)c5ccccc5)[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)cc4)cc3)C(=O)C(NC(N)=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C50H50N8O12S2/c1-49(2)35(45(65)66)57-41(63)33(43(57)71-49)55(39(61)31(53-47(51)69)27-11-7-5-8-12-27)37(59)29-21-17-25(18-22-29)15-16-26-19-23-30(24-20-26)38(60)56(40(62)32(54-48(52)70)28-13-9-6-10-14-28)34-42(64)58-36(46(67)68)50(3,4)72-44(34)58/h5-14,17-24,31-36,43-44H,15-16H2,1-4H3,(H,65,66)(H,67,68)(H3,51,53,69)(H3,52,54,70)/t31?,32?,33-,34-,35+,36+,43-,44-/m1/s1
InChIKeyQHAXQTJHVACRTN-FWOFYWKUSA-N
XLogP3.26
TPSA300.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.13
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54049225
(2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170456170
(2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170456020
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70604244
(2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22797733
(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
6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10647783
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,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-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54202711

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54227736) is (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](N(C(=O)c3ccc(CCc4ccc(C(=O)N(C(=O)C(NC(N)=O)c5ccccc5)[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)cc4)cc3)C(=O)C(NC(N)=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QHAXQTJHVACRTN-FWOFYWKUSA-N. The full InChI is InChI=1S/C50H50N8O12S2/c1-49(2)35(45(65)66)57-41(63)33(43(57)71-49)55(39(61)31(53-47(51)69)27-11-7-5-8-12-27)37(59)29-21-17-25(18-22-29)15-16-26-19-23-30(24-20-26)38(60)56(40(62)32(54-48(52)70)28-13-9-6-10-14-28)34-42(64)58-36(46(67)68)50(3,4)72-44(34)58/h5-14,17-24,31-36,43-44H,15-16H2,1-4H3,(H,65,66)(H,67,68)(H3,51,53,69)(H3,52,54,70)/t31?,32?,33-,34-,35+,36+,43-,44-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 1019.13 g/mol, XLogP of 3.26, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54227736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).