(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H38N10O5S — CID 155118049

IUPAC(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N4CCC(N5CC(N)C5)CC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C26H38N10O5S/c1-13-21-20(14(2)30-19(37)11-35-12-29-31-32-35)25(39)36(21)22(26(40)41)23(13)42-17-7-18(28-8-17)24(38)33-5-3-16(4-6-33)34-9-15(27)10-34/h12-18,20-21,28H,3-11,27H2,1-2H3,(H,30,37)(H,40,41)/t13-,14-,17?,18?,20-,21-/m1/s1
InChIKeyMEMVXTXBPLGUGD-PREUSLIOSA-N
MW602.72 g/mol
LogP-1.95
Rot. Bonds9

About (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118049) has the molecular formula C26H38N10O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155118049
Molecular FormulaC26H38N10O5S
Molecular Weight602.72 g/mol
Exact Mass602.27
IUPAC Name(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N4CCC(N5CC(N)C5)CC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C26H38N10O5S/c1-13-21-20(14(2)30-19(37)11-35-12-29-31-32-35)25(39)36(21)22(26(40)41)23(13)42-17-7-18(28-8-17)24(38)33-5-3-16(4-6-33)34-9-15(27)10-34/h12-18,20-21,28H,3-11,27H2,1-2H3,(H,30,37)(H,40,41)/t13-,14-,17?,18?,20-,21-/m1/s1
InChIKeyMEMVXTXBPLGUGD-PREUSLIOSA-N
XLogP-1.95
TPSA191.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118049) is (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N4CCC(N5CC(N)C5)CC4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MEMVXTXBPLGUGD-PREUSLIOSA-N. The full InChI is InChI=1S/C26H38N10O5S/c1-13-21-20(14(2)30-19(37)11-35-12-29-31-32-35)25(39)36(21)22(26(40)41)23(13)42-17-7-18(28-8-17)24(38)33-5-3-16(4-6-33)34-9-15(27)10-34/h12-18,20-21,28H,3-11,27H2,1-2H3,(H,30,37)(H,40,41)/t13-,14-,17?,18?,20-,21-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 602.72 g/mol, XLogP of -1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).