(1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide

C18H26N4O5 — CID 157012689

IUPAC(1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCc1cn(CC(=O)N[C@H]2CC[C@H](C(=O)NCC3CC3)C[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N4O5/c1-10-8-22(18(27)21-16(10)25)9-15(24)20-13-5-4-12(6-14(13)23)17(26)19-7-11-2-3-11/h8,11-14,23H,2-7,9H2,1H3,(H,19,26)(H,20,24)(H,21,25,27)/t12-,13-,14-/m0/s1
InChIKeyHTPMIMRFTUCLAD-IHRRRGAJSA-N
MW378.43 g/mol
LogP-0.98
Rot. Bonds6

About (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide

(1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 157012689) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
PubChem CID157012689
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCc1cn(CC(=O)N[C@H]2CC[C@H](C(=O)NCC3CC3)C[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N4O5/c1-10-8-22(18(27)21-16(10)25)9-15(24)20-13-5-4-12(6-14(13)23)17(26)19-7-11-2-3-11/h8,11-14,23H,2-7,9H2,1H3,(H,19,26)(H,20,24)(H,21,25,27)/t12-,13-,14-/m0/s1
InChIKeyHTPMIMRFTUCLAD-IHRRRGAJSA-N
XLogP-0.98
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 56884269
N-cycloheptyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60734726
N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 72919470
N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 91786566
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 135115933
N-[1-(3-hydroxycyclobutyl)propyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 91767253
N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 91762804
formic acid;(1S,3S,4S)-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[[2-(2-oxo-1-pyridinyl)acetyl]amino]cyclohexane-1-carboxamide
CID 155972962
(2S)-N-cyclohexyl-3-hydroxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanamide
CID 6723546
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 155500686
N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 97194893
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide (CID 157012689) is (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide is Cc1cn(CC(=O)N[C@H]2CC[C@H](C(=O)NCC3CC3)C[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is HTPMIMRFTUCLAD-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-10-8-22(18(27)21-16(10)25)9-15(24)20-13-5-4-12(6-14(13)23)17(26)19-7-11-2-3-11/h8,11-14,23H,2-7,9H2,1H3,(H,19,26)(H,20,24)(H,21,25,27)/t12-,13-,14-/m0/s1.
What are the key properties of (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide?
(1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of -0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 157012689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).