(2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid

C38H39N9O8 — CID 138546248

About (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 138546248) has the molecular formula C38H39N9O8 and a molecular weight of 749.79 g/mol. Its IUPAC name is (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 138546248
• Molecular Formula: C38H39N9O8
• Molecular Weight: 749.79 g/mol
• Exact Mass: 749.29
• IUPAC Name: (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(N)nc(-c3ccc([C@@H](C)NC(=O)N4C(=O)[C@H](Cc5ccnc(N)c5)[C@H]4C(=O)O)cn3)c2)[C@H]1C(=O)O)c1ccccc1
• InChI: InChI=1S/C38H39N9O8/c1-3-26(22-7-5-4-6-8-22)45-38(55)47-32(36(52)53)25(34(47)49)14-21-15-28(44-30(40)17-21)27-10-9-23(18-42-27)19(2)43-37(54)46-31(35(50)51)24(33(46)48)13-20-11-12-41-29(39)16-20/h4-12,15-19,24-26,31-32H,3,13-14H2,1-2H3,(H2,39,41)(H2,40,44)(H,43,54)(H,45,55)(H,50,51)(H,52,53)/t19-,24-,25-,26-,31+,32+/m1/s1
• InChIKey: NVPDOLALGAXRTL-IXYFWGFVSA-N
• XLogP: 2.94
• TPSA: 264.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.79
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid (CID 138546248) is (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(N)nc(-c3ccc([C@@H](C)NC(=O)N4C(=O)[C@H](Cc5ccnc(N)c5)[C@H]4C(=O)O)cn3)c2)[C@H]1C(=O)O)c1ccccc1.

What is the InChIKey of (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is NVPDOLALGAXRTL-IXYFWGFVSA-N. The full InChI is InChI=1S/C38H39N9O8/c1-3-26(22-7-5-4-6-8-22)45-38(55)47-32(36(52)53)25(34(47)49)14-21-15-28(44-30(40)17-21)27-10-9-23(18-42-27)19(2)43-37(54)46-31(35(50)51)24(33(46)48)13-20-11-12-41-29(39)16-20/h4-12,15-19,24-26,31-32H,3,13-14H2,1-2H3,(H2,39,41)(H2,40,44)(H,43,54)(H,45,55)(H,50,51)(H,52,53)/t19-,24-,25-,26-,31+,32+/m1/s1.

What are the key properties of (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid?

(2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 749.79 g/mol, XLogP of 2.94, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[[(1R)-1-[6-[6-amino-4-[[(2S,3R)-2-carboxy-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]-3-pyridinyl]ethyl]carbamoyl]-3-[(2-amino-4-pyridinyl)methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 138546248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).