[2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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

C52H77N17O21S — CID 54477784

IUPAC[2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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
SMILESCC(=O)c1cnc(-c2csc(CCNC(=O)C(C(C)O)C(N)C(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c3nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c3C)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC(N)=O)C3O)c3cnc[nH]3)n2)[nH]1
InChIInChI=1S/C52H77N17O21S/c1-16-32(67-46(69-43(16)56)22(8-28(54)74)61-9-21(53)44(57)81)48(83)68-33(40(24-10-59-15-63-24)88-51-42(38(79)36(77)26(12-70)87-51)89-50-39(80)41(90-52(58)85)37(78)27(13-71)86-50)49(84)64-18(3)34(75)17(2)35(76)31(55)30(20(5)73)47(82)60-7-6-29-65-25(14-91-29)45-62-11-23(66-45)19(4)72/h10-11,14-15,17-18,20-22,26-27,30-31,33-34,36-42,50-51,61,70-71,73,75,77-80H,6-9,12-13,53,55H2,1-5H3,(H2,54,74)(H2,57,81)(H2,58,85)(H,59,63)(H,60,82)(H,62,66)(H,64,84)(H,68,83)(H2,56,67,69)
InChIKeyXMUMGCOOXQLXKN-UHFFFAOYSA-N
MW1308.35 g/mol
LogP-8.20
Rot. Bonds32

About [2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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 54477784) has the molecular formula C52H77N17O21S and a molecular weight of 1308.35 g/mol. Its IUPAC name is [2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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 CID54477784
Molecular FormulaC52H77N17O21S
Molecular Weight1308.35 g/mol
Exact Mass1307.52
IUPAC Name[2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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
SMILESCC(=O)c1cnc(-c2csc(CCNC(=O)C(C(C)O)C(N)C(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c3nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c3C)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC(N)=O)C3O)c3cnc[nH]3)n2)[nH]1
InChIInChI=1S/C52H77N17O21S/c1-16-32(67-46(69-43(16)56)22(8-28(54)74)61-9-21(53)44(57)81)48(83)68-33(40(24-10-59-15-63-24)88-51-42(38(79)36(77)26(12-70)87-51)89-50-39(80)41(90-52(58)85)37(78)27(13-71)86-50)49(84)64-18(3)34(75)17(2)35(76)31(55)30(20(5)73)47(82)60-7-6-29-65-25(14-91-29)45-62-11-23(66-45)19(4)72/h10-11,14-15,17-18,20-22,26-27,30-31,33-34,36-42,50-51,61,70-71,73,75,77-80H,6-9,12-13,53,55H2,1-5H3,(H2,54,74)(H2,57,81)(H2,58,85)(H,59,63)(H,60,82)(H,62,66)(H,64,84)(H,68,83)(H2,56,67,69)
InChIKeyXMUMGCOOXQLXKN-UHFFFAOYSA-N
XLogP-8.20
TPSA644.82 Ų
H-Bond Donors20
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.35
LogP ≤ 5-8.20
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1031

Analyze [2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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 54477784) is [2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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 CC(=O)c1cnc(-c2csc(CCNC(=O)C(C(C)O)C(N)C(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c3nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c3C)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC(N)=O)C3O)c3cnc[nH]3)n2)[nH]1.
What is the InChIKey of [2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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 XMUMGCOOXQLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77N17O21S/c1-16-32(67-46(69-43(16)56)22(8-28(54)74)61-9-21(53)44(57)81)48(83)68-33(40(24-10-59-15-63-24)88-51-42(38(79)36(77)26(12-70)87-51)89-50-39(80)41(90-52(58)85)37(78)27(13-71)86-50)49(84)64-18(3)34(75)17(2)35(76)31(55)30(20(5)73)47(82)60-7-6-29-65-25(14-91-29)45-62-11-23(66-45)19(4)72/h10-11,14-15,17-18,20-22,26-27,30-31,33-34,36-42,50-51,61,70-71,73,75,77-80H,6-9,12-13,53,55H2,1-5H3,(H2,54,74)(H2,57,81)(H2,58,85)(H,59,63)(H,60,82)(H,62,66)(H,64,84)(H,68,83)(H2,56,67,69).
What are the key properties of [2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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 1308.35 g/mol, XLogP of -8.20, 32 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-[[7-[2-[4-(5-acetyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]ethylcarbamoyl]-6-amino-3,8-dihydroxy-4-methyl-5-oxononan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]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 54477784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).