(2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid

C33H36Cl2N4O7S — CID 66842796

IUPAC(2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid
SMILESN[C@H](CCCCNC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(Cl)cc3)C(=O)N2c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C33H36Cl2N4O7S/c34-22-8-4-20(5-9-22)27(40)19-47-31-30(39(32(31)43)24-12-10-23(35)11-13-24)21-6-14-25(15-7-21)46-18-29(42)38-17-28(41)37-16-2-1-3-26(36)33(44)45/h4-15,26-27,30-31,40H,1-3,16-19,36H2,(H,37,41)(H,38,42)(H,44,45)/t26-,27?,30-,31-/m1/s1
InChIKeyHGHKAGTXGRUJBP-QAGIDXFPSA-N
MW703.64 g/mol
LogP4.11
Rot. Bonds17

About (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid

(2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid (PubChem CID 66842796) has the molecular formula C33H36Cl2N4O7S and a molecular weight of 703.64 g/mol. Its IUPAC name is (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid
PubChem CID66842796
Molecular FormulaC33H36Cl2N4O7S
Molecular Weight703.64 g/mol
Exact Mass702.17
IUPAC Name(2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid
SMILESN[C@H](CCCCNC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(Cl)cc3)C(=O)N2c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C33H36Cl2N4O7S/c34-22-8-4-20(5-9-22)27(40)19-47-31-30(39(32(31)43)24-12-10-23(35)11-13-24)21-6-14-25(15-7-21)46-18-29(42)38-17-28(41)37-16-2-1-3-26(36)33(44)45/h4-15,26-27,30-31,40H,1-3,16-19,36H2,(H,37,41)(H,38,42)(H,44,45)/t26-,27?,30-,31-/m1/s1
InChIKeyHGHKAGTXGRUJBP-QAGIDXFPSA-N
XLogP4.11
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.64
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid (CID 66842796) is (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid is N[C@H](CCCCNC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(Cl)cc3)C(=O)N2c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid?
The InChIKey is HGHKAGTXGRUJBP-QAGIDXFPSA-N. The full InChI is InChI=1S/C33H36Cl2N4O7S/c34-22-8-4-20(5-9-22)27(40)19-47-31-30(39(32(31)43)24-12-10-23(35)11-13-24)21-6-14-25(15-7-21)46-18-29(42)38-17-28(41)37-16-2-1-3-26(36)33(44)45/h4-15,26-27,30-31,40H,1-3,16-19,36H2,(H,37,41)(H,38,42)(H,44,45)/t26-,27?,30-,31-/m1/s1.
What are the key properties of (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid?
(2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 703.64 g/mol, XLogP of 4.11, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 66842796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).