(2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C₄₆H₇₇N₁₁O₁₇ — CID 102075086

About (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 102075086) has the molecular formula C₄₆H₇₇N₁₁O₁₇ and a molecular weight of 1056.18 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 102075086
• Molecular Formula: C₄₆H₇₇N₁₁O₁₇
• Molecular Weight: 1056.18 g/mol
• Exact Mass: 1055.55
• IUPAC Name: (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CC(C)CCCCCC(=O)O[C@@H](C(C)C)[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@@H](C1O[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/C46H77N11O17/c1-20(2)11-8-7-9-12-26(59)73-36(22(5)6)31(54-40(65)29(23-13-17-51-44(48)52-23)56-45(70)55-28(21(3)4)42(66)67)39(64)50-16-10-15-49-30(43(68)69)27(37-33(61)32(60)24(19-47)72-37)38-34(62)35(63)41(74-38)57-18-14-25(58)53-46(57)71/h14,18,20-24,27-38,41,49,60-63H,7-13,15-17,19,47H2,1-6H3,(H,50,64)(H,54,65)(H,66,67)(H,68,69)(H3,48,51,52)(H,53,58,71)(H2,55,56,70)/t23-,24+,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37?,38+,41+/m0/s1
• InChIKey: OYFRBXPPHMEOBB-FTBMCRNLSA-N
• XLogP: -4.12
• TPSA: 442.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.18
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 102075086) is (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CC(C)CCCCCC(=O)O[C@@H](C(C)C)[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@@H](C1O[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)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is OYFRBXPPHMEOBB-FTBMCRNLSA-N. The full InChI is InChI=1S/C46H77N11O17/c1-20(2)11-8-7-9-12-26(59)73-36(22(5)6)31(54-40(65)29(23-13-17-51-44(48)52-23)56-45(70)55-28(21(3)4)42(66)67)39(64)50-16-10-15-49-30(43(68)69)27(37-33(61)32(60)24(19-47)72-37)38-34(62)35(63)41(74-38)57-18-14-25(58)53-46(57)71/h14,18,20-24,27-38,41,49,60-63H,7-13,15-17,19,47H2,1-6H3,(H,50,64)(H,54,65)(H,66,67)(H,68,69)(H3,48,51,52)(H,53,58,71)(H2,55,56,70)/t23-,24+,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37?,38+,41+/m0/s1.

What are the key properties of (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

(2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1056.18 g/mol, XLogP of -4.12, 28 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-carboxy-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 102075086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102075086 — identifiers, structure, computed properties (public domain)

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