[2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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

C60H93N19O27S2 — CID 162997518

About [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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

[2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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 162997518) has the molecular formula C60H93N19O27S2 and a molecular weight of 1576.64 g/mol. Its IUPAC name is [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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: [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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: 162997518
• Molecular Formula: C60H93N19O27S2
• Molecular Weight: 1576.64 g/mol
• Exact Mass: 1575.59
• IUPAC Name: [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)N[C@H](C(=O)NC(OC1OC(C)C(N)C(O)C1O)C(O)c1nc(-c2nc(C(=O)NCCNCC(C)O)cs2)cs1)[C@@H](C)O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1
• InChI: InChI=1S/C60H93N19O27S2/c1-18(82)10-67-6-7-69-50(95)26-15-107-55(73-26)27-16-108-56(74-27)43(93)54(106-57-41(91)39(89)33(63)22(5)100-57)79-52(97)35(21(4)83)75-32(86)9-28(84)20(3)72-53(98)36(77-51(96)34-19(2)47(64)78-49(76-34)24(8-31(62)85)70-11-23(61)48(65)94)44(25-12-68-17-71-25)103-59-46(40(90)37(87)29(13-80)102-59)104-58-42(92)45(105-60(66)99)38(88)30(14-81)101-58/h12,15-18,20-24,28-30,33,35-46,54,57-59,67,70,80-84,87-93H,6-11,13-14,61,63H2,1-5H3,(H2,62,85)(H2,65,94)(H2,66,99)(H,68,71)(H,69,95)(H,72,98)(H,75,86)(H,77,96)(H,79,97)(H2,64,76,78)/t18?,20-,21-,22?,23+,24+,28+,29?,30?,33?,35+,36+,37?,38?,39?,40?,41?,42?,43?,44+,45?,46?,54?,57?,58?,59?/m1/s1
• InChIKey: SGFKFRJLRAPMFH-HDROSMBOSA-N
• XLogP: -11.62
• TPSA: 764.50 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 39
• Rotatable Bonds: 38
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.64
LogP ≤ 5	-11.62
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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 [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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 162997518) is [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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 [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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 [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)N[C@H](C(=O)NC(OC1OC(C)C(N)C(O)C1O)C(O)c1nc(-c2nc(C(=O)NCCNCC(C)O)cs2)cs1)[C@@H](C)O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1.

What is the InChIKey of [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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 SGFKFRJLRAPMFH-HDROSMBOSA-N. The full InChI is InChI=1S/C60H93N19O27S2/c1-18(82)10-67-6-7-69-50(95)26-15-107-55(73-26)27-16-108-56(74-27)43(93)54(106-57-41(91)39(89)33(63)22(5)100-57)79-52(97)35(21(4)83)75-32(86)9-28(84)20(3)72-53(98)36(77-51(96)34-19(2)47(64)78-49(76-34)24(8-31(62)85)70-11-23(61)48(65)94)44(25-12-68-17-71-25)103-59-46(40(90)37(87)29(13-80)102-59)104-58-42(92)45(105-60(66)99)38(88)30(14-81)101-58/h12,15-18,20-24,28-30,33,35-46,54,57-59,67,70,80-84,87-93H,6-11,13-14,61,63H2,1-5H3,(H2,62,85)(H2,65,94)(H2,66,99)(H,68,71)(H,69,95)(H,72,98)(H,75,86)(H,77,96)(H,79,97)(H2,64,76,78)/t18?,20-,21-,22?,23+,24+,28+,29?,30?,33?,35+,36+,37?,38?,39?,40?,41?,42?,43?,44+,45?,46?,54?,57?,58?,59?/m1/s1.

What are the key properties of [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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?

[2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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 1576.64 g/mol, XLogP of -11.62, 38 rotatable bonds, 26 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-2-[4-[4-[2-(2-hydroxypropylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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 162997518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).