(2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid

C42H74N10O13 — CID 53483455

About (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid

(2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (PubChem CID 53483455) has the molecular formula C42H74N10O13 and a molecular weight of 927.11 g/mol. Its IUPAC name is (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
• PubChem CID: 53483455
• Molecular Formula: C42H74N10O13
• Molecular Weight: 927.11 g/mol
• Exact Mass: 926.54
• IUPAC Name: (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
• SMILES: CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](N)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C42H74N10O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-25(49-37(59)28(44)24-17-21-48-41(45)50-24)36(58)47-20-15-19-46-29(39(60)61)34(65-40-33(57)30(54)26(23-43)63-40)35-31(55)32(56)38(64-35)52-22-18-27(53)51-42(52)62/h18,22,24-26,28-35,38,40,46,54-57H,2-17,19-21,23,43-44H2,1H3,(H,47,58)(H,49,59)(H,60,61)(H3,45,48,50)(H,51,53,62)/t24-,25+,26+,28-,29-,30+,31-,32+,33+,34-,35-,38+,40-/m0/s1
• InChIKey: KGMNJXLPERXXHK-NKKJHRCTSA-N
• XLogP: -2.53
• TPSA: 373.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.11
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?

The IUPAC name of (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (CID 53483455) is (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid.

What is the SMILES notation for (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?

The canonical SMILES for (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid is CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](N)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?

The InChIKey is KGMNJXLPERXXHK-NKKJHRCTSA-N. The full InChI is InChI=1S/C42H74N10O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-25(49-37(59)28(44)24-17-21-48-41(45)50-24)36(58)47-20-15-19-46-29(39(60)61)34(65-40-33(57)30(54)26(23-43)63-40)35-31(55)32(56)38(64-35)52-22-18-27(53)51-42(52)62/h18,22,24-26,28-35,38,40,46,54-57H,2-17,19-21,23,43-44H2,1H3,(H,47,58)(H,49,59)(H,60,61)(H3,45,48,50)(H,51,53,62)/t24-,25+,26+,28-,29-,30+,31-,32+,33+,34-,35-,38+,40-/m0/s1.

What are the key properties of (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?

(2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid has a molecular weight of 927.11 g/mol, XLogP of -2.53, 30 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-[[(2R)-2-[[(2S)-2-amino-2-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]heptadecanoyl]amino]propylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid is sourced from PubChem (CID 53483455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).