[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

C59H94N20O21S2 — CID 102039240

About [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate (PubChem CID 102039240) has the molecular formula C59H94N20O21S2 and a molecular weight of 1483.65 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
• PubChem CID: 102039240
• Molecular Formula: C59H94N20O21S2
• Molecular Weight: 1483.65 g/mol
• Exact Mass: 1482.63
• IUPAC Name: [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
• SMILES: Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1N[C@@H](C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCC(N)=O)cs2)cs1)C(C)O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1
• InChI: InChI=1S/C59H94N20O21S2/c1-24(52(91)77-38(27(4)82)54(93)70-15-9-37-74-32(22-101-37)56-75-31(21-102-56)53(92)69-13-7-12-66-10-5-6-11-67-14-8-35(61)83)40(85)26(3)73-55(94)39(76-50-25(2)48(63)78-51(79-50)29(16-36(62)84)71-17-28(60)49(64)90)45(30-18-68-23-72-30)98-58-47(43(88)41(86)33(19-80)97-58)99-57-44(89)46(100-59(65)95)42(87)34(20-81)96-57/h18,21-24,26-29,33-34,38-47,57-58,66-67,71,80-82,85-89H,5-17,19-20,60H2,1-4H3,(H2,61,83)(H2,62,84)(H2,64,90)(H2,65,95)(H,68,72)(H,69,92)(H,70,93)(H,73,94)(H,77,91)(H3,63,76,78,79)/t24?,26?,27?,28?,29?,33-,34+,38?,39+,40?,41+,42+,43-,44-,45?,46-,47-,57-,58-/m0/s1
• InChIKey: KARUSHFAXMKMET-FOGSEAEJSA-N
• XLogP: -8.06
• TPSA: 677.15 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 34
• Rotatable Bonds: 43
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.65
LogP ≤ 5	-8.06
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate?

The IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate (CID 102039240) is [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate is Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1N[C@@H](C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCC(N)=O)cs2)cs1)C(C)O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1.

What is the InChIKey of [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate?

The InChIKey is KARUSHFAXMKMET-FOGSEAEJSA-N. The full InChI is InChI=1S/C59H94N20O21S2/c1-24(52(91)77-38(27(4)82)54(93)70-15-9-37-74-32(22-101-37)56-75-31(21-102-56)53(92)69-13-7-12-66-10-5-6-11-67-14-8-35(61)83)40(85)26(3)73-55(94)39(76-50-25(2)48(63)78-51(79-50)29(16-36(62)84)71-17-28(60)49(64)90)45(30-18-68-23-72-30)98-58-47(43(88)41(86)33(19-80)97-58)99-57-44(89)46(100-59(65)95)42(87)34(20-81)96-57/h18,21-24,26-29,33-34,38-47,57-58,66-67,71,80-82,85-89H,5-17,19-20,60H2,1-4H3,(H2,61,83)(H2,62,84)(H2,64,90)(H2,65,95)(H,68,72)(H,69,92)(H,70,93)(H,73,94)(H,77,91)(H3,63,76,78,79)/t24?,26?,27?,28?,29?,33-,34+,38?,39+,40?,41+,42+,43-,44-,45?,46-,47-,57-,58-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate?

[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate has a molecular weight of 1483.65 g/mol, XLogP of -8.06, 43 rotatable bonds, 23 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(2R)-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidin-4-yl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate is sourced from PubChem (CID 102039240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).