(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid

C27H34N6O5 — CID 58801080

About (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid

(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid (PubChem CID 58801080) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid
• PubChem CID: 58801080
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid
• SMILES: O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)NC1CCN(c2cccc(NC3=NCCCN3)c2)CC1
• InChI: InChI=1S/C27H34N6O5/c34-24(17-23(25(35)36)32-27(37)38-18-19-6-2-1-3-7-19)30-20-10-14-33(15-11-20)22-9-4-8-21(16-22)31-26-28-12-5-13-29-26/h1-4,6-9,16,20,23H,5,10-15,17-18H2,(H,30,34)(H,32,37)(H,35,36)(H2,28,29,31)/t23-/m0/s1
• InChIKey: CIOAWLULEJBSOM-QHCPKHFHSA-N
• XLogP: 2.30
• TPSA: 144.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid?

The IUPAC name of (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid (CID 58801080) is (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid?

The canonical SMILES for (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid is O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)NC1CCN(c2cccc(NC3=NCCCN3)c2)CC1.

What is the InChIKey of (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid?

The InChIKey is CIOAWLULEJBSOM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34N6O5/c34-24(17-23(25(35)36)32-27(37)38-18-19-6-2-1-3-7-19)30-20-10-14-33(15-11-20)22-9-4-8-21(16-22)31-26-28-12-5-13-29-26/h1-4,6-9,16,20,23H,5,10-15,17-18H2,(H,30,34)(H,32,37)(H,35,36)(H2,28,29,31)/t23-/m0/s1.

What are the key properties of (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid?

(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid has a molecular weight of 522.61 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 58801080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).