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

C27H34N6O5 — CID 90819488

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

(2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 90819488) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 90819488
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: (2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: O=CN(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C1CCN(c2cccc(NC3=NCCCN3)c2)CC1
• InChI: InChI=1S/C27H34N6O5/c34-19-33(17-24(25(35)36)31-27(37)38-18-20-6-2-1-3-7-20)22-10-14-32(15-11-22)23-9-4-8-21(16-23)30-26-28-12-5-13-29-26/h1-4,6-9,16,19,22,24H,5,10-15,17-18H2,(H,31,37)(H,35,36)(H2,28,29,30)/t24-/m0/s1
• InChIKey: SIIOKZRLELYHJL-DEOSSOPVSA-N
• XLogP: 2.25
• TPSA: 135.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 90819488) is (2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

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

The canonical SMILES for (2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=CN(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C1CCN(c2cccc(NC3=NCCCN3)c2)CC1.

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

The InChIKey is SIIOKZRLELYHJL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N6O5/c34-19-33(17-24(25(35)36)31-27(37)38-18-20-6-2-1-3-7-20)22-10-14-32(15-11-22)23-9-4-8-21(16-23)30-26-28-12-5-13-29-26/h1-4,6-9,16,19,22,24H,5,10-15,17-18H2,(H,31,37)(H,35,36)(H2,28,29,30)/t24-/m0/s1.

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

(2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 522.61 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 90819488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).