tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate

C19H30N4O7 — CID 110154108

IUPACtert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H30N4O7/c1-19(2,3)30-18(29)20-9-4-5-13(24)21-11-6-7-12(16(27)15(11)26)23-10-8-14(25)22-17(23)28/h8,10-12,15-16,26-27H,4-7,9H2,1-3H3,(H,20,29)(H,21,24)(H,22,25,28)/t11-,12-,15-,16+/m1/s1
InChIKeyHPLAFRNDPFZRQT-BHTHQVBYSA-N
MW426.47 g/mol
LogP-0.62
Rot. Bonds6

About tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate (PubChem CID 110154108) has the molecular formula C19H30N4O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
PubChem CID110154108
Molecular FormulaC19H30N4O7
Molecular Weight426.47 g/mol
Exact Mass426.21
IUPAC Nametert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H30N4O7/c1-19(2,3)30-18(29)20-9-4-5-13(24)21-11-6-7-12(16(27)15(11)26)23-10-8-14(25)22-17(23)28/h8,10-12,15-16,26-27H,4-7,9H2,1-3H3,(H,20,29)(H,21,24)(H,22,25,28)/t11-,12-,15-,16+/m1/s1
InChIKeyHPLAFRNDPFZRQT-BHTHQVBYSA-N
XLogP-0.62
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate (CID 110154108) is tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate?
The InChIKey is HPLAFRNDPFZRQT-BHTHQVBYSA-N. The full InChI is InChI=1S/C19H30N4O7/c1-19(2,3)30-18(29)20-9-4-5-13(24)21-11-6-7-12(16(27)15(11)26)23-10-8-14(25)22-17(23)28/h8,10-12,15-16,26-27H,4-7,9H2,1-3H3,(H,20,29)(H,21,24)(H,22,25,28)/t11-,12-,15-,16+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate has a molecular weight of 426.47 g/mol, XLogP of -0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 110154108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).