(2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

C38H65N7O11 — CID 21147342

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (PubChem CID 21147342) has the molecular formula C38H65N7O11 and a molecular weight of 795.98 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• PubChem CID: 21147342
• Molecular Formula: C38H65N7O11
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• SMILES: CCCCCCC(=O)NCCCCC[C@H](NC(=O)[C@@H](N)CCCCCNC(=O)CCCCCC)C(=O)N[C@H](C(=O)O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O
• InChI: InChI=1S/C38H65N7O11/c1-3-5-7-13-19-27(46)40-22-15-9-11-17-25(39)34(51)42-26(18-12-10-16-23-41-28(47)20-14-8-6-4-2)35(52)44-30(37(53)54)33-31(49)32(50)36(56-33)45-24-21-29(48)43-38(45)55/h21,24-26,30-33,36,49-50H,3-20,22-23,39H2,1-2H3,(H,40,46)(H,41,47)(H,42,51)(H,44,52)(H,53,54)(H,43,48,55)/t25-,26-,30-,31?,32?,33?,36?/m0/s1
• InChIKey: CUQSFTBOLDCDSR-ABJJZQOSSA-N
• XLogP: 0.83
• TPSA: 284.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (CID 21147342) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is CCCCCCC(=O)NCCCCC[C@H](NC(=O)[C@@H](N)CCCCCNC(=O)CCCCCC)C(=O)N[C@H](C(=O)O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The InChIKey is CUQSFTBOLDCDSR-ABJJZQOSSA-N. The full InChI is InChI=1S/C38H65N7O11/c1-3-5-7-13-19-27(46)40-22-15-9-11-17-25(39)34(51)42-26(18-12-10-16-23-41-28(47)20-14-8-6-4-2)35(52)44-30(37(53)54)33-31(49)32(50)36(56-33)45-24-21-29(48)43-38(45)55/h21,24-26,30-33,36,49-50H,3-20,22-23,39H2,1-2H3,(H,40,46)(H,41,47)(H,42,51)(H,44,52)(H,53,54)(H,43,48,55)/t25-,26-,30-,31?,32?,33?,36?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid has a molecular weight of 795.98 g/mol, XLogP of 0.83, 29 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is sourced from PubChem (CID 21147342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).