(2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid

C27H27ClN4O6S — CID 118344551

About (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid

(2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 118344551) has the molecular formula C27H27ClN4O6S and a molecular weight of 571.06 g/mol. Its IUPAC name is (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 118344551
• Molecular Formula: C27H27ClN4O6S
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.13
• IUPAC Name: (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)c1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1)C(=O)O
• InChI: InChI=1S/C27H27ClN4O6S/c1-15(31-24(33)18-9-10-29-22(11-18)25(34)32-16(2)26(35)36)3-7-20-13-30-27(39-20)38-23-8-6-19(12-21(23)28)37-14-17-4-5-17/h3,6-13,15-17H,4-5,14H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/b7-3+/t15-,16-/m0/s1
• InChIKey: LHOGFZSOJHJFFZ-VOPVTQPFSA-N
• XLogP: 4.81
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid (CID 118344551) is (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid?

The InChIKey is LHOGFZSOJHJFFZ-VOPVTQPFSA-N. The full InChI is InChI=1S/C27H27ClN4O6S/c1-15(31-24(33)18-9-10-29-22(11-18)25(34)32-16(2)26(35)36)3-7-20-13-30-27(39-20)38-23-8-6-19(12-21(23)28)37-14-17-4-5-17/h3,6-13,15-17H,4-5,14H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/b7-3+/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid?

(2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 571.06 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118344551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).