[4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate

C24H36N4O8 — CID 176651940

About [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate

[4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate (PubChem CID 176651940) has the molecular formula C24H36N4O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate
• PubChem CID: 176651940
• Molecular Formula: C24H36N4O8
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.25
• IUPAC Name: [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate
• SMILES: COC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Oc1ccc(CO)cc1)C(C)C
• InChI: InChI=1S/C24H36N4O8/c1-15(2)21(28-19(30)7-4-8-20(31)35-3)22(32)27-18(6-5-13-26-24(25)34)23(33)36-17-11-9-16(14-29)10-12-17/h9-12,15,18,21,29H,4-8,13-14H2,1-3H3,(H,27,32)(H,28,30)(H3,25,26,34)/t18-,21-/m0/s1
• InChIKey: WSKYDGKIPPYNFJ-RXVVDRJESA-N
• XLogP: 0.50
• TPSA: 186.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate?

The IUPAC name of [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate (CID 176651940) is [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate.

What is the SMILES notation for [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate?

The canonical SMILES for [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate is COC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Oc1ccc(CO)cc1)C(C)C.

What is the InChIKey of [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate?

The InChIKey is WSKYDGKIPPYNFJ-RXVVDRJESA-N. The full InChI is InChI=1S/C24H36N4O8/c1-15(2)21(28-19(30)7-4-8-20(31)35-3)22(32)27-18(6-5-13-26-24(25)34)23(33)36-17-11-9-16(14-29)10-12-17/h9-12,15,18,21,29H,4-8,13-14H2,1-3H3,(H,27,32)(H,28,30)(H3,25,26,34)/t18-,21-/m0/s1.

What are the key properties of [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate?

[4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate has a molecular weight of 508.57 g/mol, XLogP of 0.50, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate is sourced from PubChem (CID 176651940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).