(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid

C24H36N5O7P — CID 134562883

IUPAC(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid
SMILESCCCC[C@@H](CC(=O)O)Nc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCP(=O)(O)O)ccc1OC
InChIInChI=1S/C24H36N5O7P/c1-4-5-7-18(14-21(30)31)28-22-19(15(2)27-24(25)29-22)13-17-12-16(8-9-20(17)36-3)23(32)26-10-6-11-37(33,34)35/h8-9,12,18H,4-7,10-11,13-14H2,1-3H3,(H,26,32)(H,30,31)(H2,33,34,35)(H3,25,27,28,29)/t18-/m0/s1
InChIKeyBUCBKQGKMDVFBE-SFHVURJKSA-N
MW537.55 g/mol
LogP2.71
Rot. Bonds15

About (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid

(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid (PubChem CID 134562883) has the molecular formula C24H36N5O7P and a molecular weight of 537.55 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid
PubChem CID134562883
Molecular FormulaC24H36N5O7P
Molecular Weight537.55 g/mol
Exact Mass537.24
IUPAC Name(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid
SMILESCCCC[C@@H](CC(=O)O)Nc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCP(=O)(O)O)ccc1OC
InChIInChI=1S/C24H36N5O7P/c1-4-5-7-18(14-21(30)31)28-22-19(15(2)27-24(25)29-22)13-17-12-16(8-9-20(17)36-3)23(32)26-10-6-11-37(33,34)35/h8-9,12,18H,4-7,10-11,13-14H2,1-3H3,(H,26,32)(H,30,31)(H2,33,34,35)(H3,25,27,28,29)/t18-/m0/s1
InChIKeyBUCBKQGKMDVFBE-SFHVURJKSA-N
XLogP2.71
TPSA196.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
CID 134572397
3-[[2-amino-4-methyl-6-[[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxybenzoic acid
CID 134562771
2-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]ethanesulfonic acid
CID 134562768
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 146182627
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902
4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 67718276
2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 146938923
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 134562801
6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287626
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium
CID 134572360
4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide
CID 176883459

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid?
The IUPAC name of (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid (CID 134562883) is (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid.
What is the SMILES notation for (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid?
The canonical SMILES for (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid is CCCC[C@@H](CC(=O)O)Nc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCP(=O)(O)O)ccc1OC.
What is the InChIKey of (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid?
The InChIKey is BUCBKQGKMDVFBE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H36N5O7P/c1-4-5-7-18(14-21(30)31)28-22-19(15(2)27-24(25)29-22)13-17-12-16(8-9-20(17)36-3)23(32)26-10-6-11-37(33,34)35/h8-9,12,18H,4-7,10-11,13-14H2,1-3H3,(H,26,32)(H,30,31)(H2,33,34,35)(H3,25,27,28,29)/t18-/m0/s1.
What are the key properties of (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid?
(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid has a molecular weight of 537.55 g/mol, XLogP of 2.71, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid is sourced from PubChem (CID 134562883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).