4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C37H53N7O12 — CID 131729867

IUPAC4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)O.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C28H40N4O7.C9H13N3O5/c1-17(2)22(25(34)32-15-9-13-21(32)27(36)37)29-24(33)20-12-8-14-31(20)26(35)23(18(3)4)30-28(38)39-16-19-10-6-5-7-11-19;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h5-7,10-11,17-18,20-23H,8-9,12-16H2,1-4H3,(H,29,33)(H,30,38)(H,36,37);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t20-,21-,22-,23-;4-,6-,7+,8-/m01/s1
InChIKeyPOWAWKOBARIVIC-LGNUNABPSA-N
MW787.87 g/mol
LogP-0.42
Rot. Bonds12

About 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 131729867) has the molecular formula C37H53N7O12 and a molecular weight of 787.87 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID131729867
Molecular FormulaC37H53N7O12
Molecular Weight787.87 g/mol
Exact Mass787.38
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)O.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C28H40N4O7.C9H13N3O5/c1-17(2)22(25(34)32-15-9-13-21(32)27(36)37)29-24(33)20-12-8-14-31(20)26(35)23(18(3)4)30-28(38)39-16-19-10-6-5-7-11-19;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h5-7,10-11,17-18,20-23H,8-9,12-16H2,1-4H3,(H,29,33)(H,30,38)(H,36,37);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t20-,21-,22-,23-;4-,6-,7+,8-/m01/s1
InChIKeyPOWAWKOBARIVIC-LGNUNABPSA-N
XLogP-0.42
TPSA276.18 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
benzyl N-[1-[2-[[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 85104620
benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-(1-methylbenzimidazol-2-yl)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 10415426
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855
benzyl N-[(2S)-1-[(2S)-2-[[1-[5-[(3,5-dimethoxyphenyl)methyl]-5H-1,2,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11399573
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-cyano-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10370853
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11758030
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 131729867) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)O.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is POWAWKOBARIVIC-LGNUNABPSA-N. The full InChI is InChI=1S/C28H40N4O7.C9H13N3O5/c1-17(2)22(25(34)32-15-9-13-21(32)27(36)37)29-24(33)20-12-8-14-31(20)26(35)23(18(3)4)30-28(38)39-16-19-10-6-5-7-11-19;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h5-7,10-11,17-18,20-23H,8-9,12-16H2,1-4H3,(H,29,33)(H,30,38)(H,36,37);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t20-,21-,22-,23-;4-,6-,7+,8-/m01/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 787.87 g/mol, XLogP of -0.42, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2S)-1-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131729867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).