2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide

C40H58N16O12S2 — CID 102214770

IUPAC2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)Cn3ccc(N)nc3=O)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)NC[C@H](NC(=O)Cn1ccc(N)nc1=O)C(=O)N[C@@H](C)C(=O)N2
InChIInChI=1S/C40H58N16O12S2/c1-17(2)29-37(65)43-11-21(47-27(57)13-55-9-7-25(41)51-39(55)67)33(61)45-20(6)32(60)50-24-16-70-69-15-23(35(63)53-29)49-31(59)19(5)46-34(62)22(12-44-38(66)30(18(3)4)54-36(24)64)48-28(58)14-56-10-8-26(42)52-40(56)68/h7-10,17-24,29-30H,11-16H2,1-6H3,(H,43,65)(H,44,66)(H,45,61)(H,46,62)(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,53,63)(H,54,64)(H2,41,51,67)(H2,42,52,68)/t19-,20-,21-,22-,23-,24-,29-,30-/m0/s1
InChIKeyZBZZVGGNQHLUHM-TYKFYTCVSA-N
MW1019.14 g/mol
LogP-6.46
Rot. Bonds8

About 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide

2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide (PubChem CID 102214770) has the molecular formula C40H58N16O12S2 and a molecular weight of 1019.14 g/mol. Its IUPAC name is 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide
PubChem CID102214770
Molecular FormulaC40H58N16O12S2
Molecular Weight1019.14 g/mol
Exact Mass1018.39
IUPAC Name2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)Cn3ccc(N)nc3=O)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)NC[C@H](NC(=O)Cn1ccc(N)nc1=O)C(=O)N[C@@H](C)C(=O)N2
InChIInChI=1S/C40H58N16O12S2/c1-17(2)29-37(65)43-11-21(47-27(57)13-55-9-7-25(41)51-39(55)67)33(61)45-20(6)32(60)50-24-16-70-69-15-23(35(63)53-29)49-31(59)19(5)46-34(62)22(12-44-38(66)30(18(3)4)54-36(24)64)48-28(58)14-56-10-8-26(42)52-40(56)68/h7-10,17-24,29-30H,11-16H2,1-6H3,(H,43,65)(H,44,66)(H,45,61)(H,46,62)(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,53,63)(H,54,64)(H2,41,51,67)(H2,42,52,68)/t19-,20-,21-,22-,23-,24-,29-,30-/m0/s1
InChIKeyZBZZVGGNQHLUHM-TYKFYTCVSA-N
XLogP-6.46
TPSA412.82 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.14
LogP ≤ 5-6.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide with MolForge

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Related Compounds

N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
CID 102214772
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-6-carbamoyl-30-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
CID 164618590
4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
CID 162885647
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-6-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
CID 164626684
N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-(2-methylimidazol-1-yl)propanamide
CID 135112155
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
CID 162662170
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-3-(2-ethylimidazol-1-yl)propanamide
CID 135116826
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 135116515
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-methylpentanamide
CID 135104199
(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid
CID 101005574
4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one
CID 123396740
2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate
CID 16659103

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide?
The IUPAC name of 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide (CID 102214770) is 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide.
What is the SMILES notation for 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide?
The canonical SMILES for 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide is CC(C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)Cn3ccc(N)nc3=O)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)NC[C@H](NC(=O)Cn1ccc(N)nc1=O)C(=O)N[C@@H](C)C(=O)N2.
What is the InChIKey of 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide?
The InChIKey is ZBZZVGGNQHLUHM-TYKFYTCVSA-N. The full InChI is InChI=1S/C40H58N16O12S2/c1-17(2)29-37(65)43-11-21(47-27(57)13-55-9-7-25(41)51-39(55)67)33(61)45-20(6)32(60)50-24-16-70-69-15-23(35(63)53-29)49-31(59)19(5)46-34(62)22(12-44-38(66)30(18(3)4)54-36(24)64)48-28(58)14-56-10-8-26(42)52-40(56)68/h7-10,17-24,29-30H,11-16H2,1-6H3,(H,43,65)(H,44,66)(H,45,61)(H,46,62)(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,53,63)(H,54,64)(H2,41,51,67)(H2,42,52,68)/t19-,20-,21-,22-,23-,24-,29-,30-/m0/s1.
What are the key properties of 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide?
2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide has a molecular weight of 1019.14 g/mol, XLogP of -6.46, 8 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide is sourced from PubChem (CID 102214770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).