(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid

C38H69N3O8 — CID 165024771

About (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid

(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid (PubChem CID 165024771) has the molecular formula C38H69N3O8 and a molecular weight of 695.98 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
• PubChem CID: 165024771
• Molecular Formula: C38H69N3O8
• Molecular Weight: 695.98 g/mol
• Exact Mass: 695.51
• IUPAC Name: (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
• SMILES: CC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C38H69N3O8/c1-30(42)33(39)22-16-14-17-24-35(44)34(40)23-19-20-28-41-36(45)27-26-31(38(48)49)29-32(43)21-15-12-10-8-6-4-2-3-5-7-9-11-13-18-25-37(46)47/h31,33-34H,2-29,39-40H2,1H3,(H,41,45)(H,46,47)(H,48,49)/t31-,33+,34+/m1/s1
• InChIKey: ZEMQRSHROYAFOR-BJJUCXOISA-N
• XLogP: 6.80
• TPSA: 206.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.98
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The IUPAC name of (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid (CID 165024771) is (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid.

What is the SMILES notation for (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The canonical SMILES for (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid is CC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The InChIKey is ZEMQRSHROYAFOR-BJJUCXOISA-N. The full InChI is InChI=1S/C38H69N3O8/c1-30(42)33(39)22-16-14-17-24-35(44)34(40)23-19-20-28-41-36(45)27-26-31(38(48)49)29-32(43)21-15-12-10-8-6-4-2-3-5-7-9-11-13-18-25-37(46)47/h31,33-34H,2-29,39-40H2,1H3,(H,41,45)(H,46,47)(H,48,49)/t31-,33+,34+/m1/s1.

What are the key properties of (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid?

(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid has a molecular weight of 695.98 g/mol, XLogP of 6.80, 36 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid is sourced from PubChem (CID 165024771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).