2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C47H79N11O18 — CID 20619401

About 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 20619401) has the molecular formula C47H79N11O18 and a molecular weight of 1086.21 g/mol. Its IUPAC name is 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 20619401
• Molecular Formula: C47H79N11O18
• Molecular Weight: 1086.21 g/mol
• Exact Mass: 1085.56
• IUPAC Name: 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CO[C@H]1[C@H](OC(C(NCCCNC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C2CCN=C(N)N2)C(OC(=O)CCCCCC(C)C)C(C)C)C(=O)O)C2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)C2O)O[C@H](CN)[C@H]1O
• InChI: InChI=1S/C47H79N11O18/c1-21(2)12-9-8-10-13-27(60)74-35(23(5)6)30(55-40(65)29(24-14-18-52-45(49)53-24)57-46(70)56-28(22(3)4)42(66)67)39(64)51-17-11-16-50-31(43(68)69)36(76-44-38(72-7)32(61)25(20-48)73-44)37-33(62)34(63)41(75-37)58-19-15-26(59)54-47(58)71/h15,19,21-25,28-38,41,44,50,61-63H,8-14,16-18,20,48H2,1-7H3,(H,51,64)(H,55,65)(H,66,67)(H,68,69)(H3,49,52,53)(H,54,59,71)(H2,56,57,70)/t24?,25-,28?,29?,30?,31?,32-,33?,34?,35?,36?,37?,38-,41-,44+/m1/s1
• InChIKey: RGWUCUXNSQFHNH-ZGMGHZMZSA-N
• XLogP: -3.74
• TPSA: 441.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.21
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 20619401) is 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(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-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CO[C@H]1[C@H](OC(C(NCCCNC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C2CCN=C(N)N2)C(OC(=O)CCCCCC(C)C)C(C)C)C(=O)O)C2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)C2O)O[C@H](CN)[C@H]1O.

What is the InChIKey of 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is RGWUCUXNSQFHNH-ZGMGHZMZSA-N. The full InChI is InChI=1S/C47H79N11O18/c1-21(2)12-9-8-10-13-27(60)74-35(23(5)6)30(55-40(65)29(24-14-18-52-45(49)53-24)57-46(70)56-28(22(3)4)42(66)67)39(64)51-17-11-16-50-31(43(68)69)36(76-44-38(72-7)32(61)25(20-48)73-44)37-33(62)34(63)41(75-37)58-19-15-26(59)54-47(58)71/h15,19,21-25,28-38,41,44,50,61-63H,8-14,16-18,20,48H2,1-7H3,(H,51,64)(H,55,65)(H,66,67)(H,68,69)(H3,49,52,53)(H,54,59,71)(H2,56,57,70)/t24?,25-,28?,29?,30?,31?,32-,33?,34?,35?,36?,37?,38-,41-,44+/m1/s1.

What are the key properties of 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1086.21 g/mol, XLogP of -3.74, 30 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[3-[[2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(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-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 20619401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).