2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C48H82N14O19 — CID 10285279

About 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 10285279) has the molecular formula C48H82N14O19 and a molecular weight of 1159.26 g/mol. Its IUPAC name is 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 10285279
• Molecular Formula: C48H82N14O19
• Molecular Weight: 1159.26 g/mol
• Exact Mass: 1158.59
• IUPAC Name: 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: [H]/N=C(\N)N(O)CCCCCCCCC(=O)OC(C(C)C)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C1CCN=C(N)N1)C(=O)NCCCNC(C(=O)O)C(OC1OC(CN)C(O)C1OC)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O
• InChI: InChI=1S/C48H82N14O19/c1-22(2)28(42(70)71)59-47(74)60-29(24-14-18-55-46(52)56-24)40(69)58-30(35(23(3)4)79-27(64)13-10-8-6-7-9-11-19-62(76)45(50)51)39(68)54-17-12-16-53-31(43(72)73)36(81-44-38(77-5)32(65)25(21-49)78-44)37-33(66)34(67)41(80-37)61-20-15-26(63)57-48(61)75/h15,20,22-25,28-38,41,44,53,65-67,76H,6-14,16-19,21,49H2,1-5H3,(H3,50,51)(H,54,68)(H,58,69)(H,70,71)(H,72,73)(H3,52,55,56)(H,57,63,75)(H2,59,60,74)
• InChIKey: NKJKSPSDTLFYLP-UHFFFAOYSA-N
• XLogP: -5.03
• TPSA: 514.50 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.26
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 10285279) is 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is [H]/N=C(\N)N(O)CCCCCCCCC(=O)OC(C(C)C)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C1CCN=C(N)N1)C(=O)NCCCNC(C(=O)O)C(OC1OC(CN)C(O)C1OC)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O.

What is the InChIKey of 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is NKJKSPSDTLFYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82N14O19/c1-22(2)28(42(70)71)59-47(74)60-29(24-14-18-55-46(52)56-24)40(69)58-30(35(23(3)4)79-27(64)13-10-8-6-7-9-11-19-62(76)45(50)51)39(68)54-17-12-16-53-31(43(72)73)36(81-44-38(77-5)32(65)25(21-49)78-44)37-33(66)34(67)41(80-37)61-20-15-26(63)57-48(61)75/h15,20,22-25,28-38,41,44,53,65-67,76H,6-14,16-19,21,49H2,1-5H3,(H3,50,51)(H,54,68)(H,58,69)(H,70,71)(H,72,73)(H3,52,55,56)(H,57,63,75)(H2,59,60,74).

What are the key properties of 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1159.26 g/mol, XLogP of -5.03, 33 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[3-[[2-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[9-[carbamimidoyl(hydroxy)amino]nonanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10285279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).