(2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide

C28H38N10O10 — CID 176999124

About (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide (PubChem CID 176999124) has the molecular formula C28H38N10O10 and a molecular weight of 674.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
• PubChem CID: 176999124
• Molecular Formula: C28H38N10O10
• Molecular Weight: 674.67 g/mol
• Exact Mass: 674.28
• IUPAC Name: (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
• SMILES: CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1CO
• InChI: InChI=1S/C28H38N10O10/c1-12(2)19(35-15(40)6-7-38-17(42)4-5-18(38)43)27(47)34-13(3)26(46)29-8-16(41)36-20-14(9-39)48-28(23(45)22(20)44)37-25-21-24(31-10-30-21)32-11-33-25/h4-5,10-14,19-20,22-23,28,39,44-45H,6-9H2,1-3H3,(H,29,46)(H,34,47)(H,35,40)(H,36,41)(H2,30,31,32,33,37)/t13-,14-,19-,20-,22+,23-,28-/m0/s1
• InChIKey: YVORNILMGGSIRG-LSVMSEIYSA-N
• XLogP: -4.23
• TPSA: 290.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide (CID 176999124) is (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1CO.

What is the InChIKey of (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?

The InChIKey is YVORNILMGGSIRG-LSVMSEIYSA-N. The full InChI is InChI=1S/C28H38N10O10/c1-12(2)19(35-15(40)6-7-38-17(42)4-5-18(38)43)27(47)34-13(3)26(46)29-8-16(41)36-20-14(9-39)48-28(23(45)22(20)44)37-25-21-24(31-10-30-21)32-11-33-25/h4-5,10-14,19-20,22-23,28,39,44-45H,6-9H2,1-3H3,(H,29,46)(H,34,47)(H,35,40)(H,36,41)(H2,30,31,32,33,37)/t13-,14-,19-,20-,22+,23-,28-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide?

(2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide has a molecular weight of 674.67 g/mol, XLogP of -4.23, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 176999124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).