tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate

C25H42N6O6 — CID 176914249

IUPACtert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC([C@@H]3OC[C@@H]3NCCNC(=O)OC(C)(C)C)CC2)c1=O
InChIInChI=1S/C25H42N6O6/c1-5-6-13-30-21(32)18(20(26)27)22(33)31(24(30)35)16-9-7-15(8-10-16)19-17(14-36-19)28-11-12-29-23(34)37-25(2,3)4/h15-17,19,28,32H,5-14H2,1-4H3,(H3,26,27)(H,29,34)/t15?,16?,17-,19-/m0/s1
InChIKeyUWZLDUNUXDPYOE-AKSNENBUSA-N
MW522.65 g/mol
LogP1.41
Rot. Bonds10

About tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate (PubChem CID 176914249) has the molecular formula C25H42N6O6 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate
PubChem CID176914249
Molecular FormulaC25H42N6O6
Molecular Weight522.65 g/mol
Exact Mass522.32
IUPAC Nametert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC([C@@H]3OC[C@@H]3NCCNC(=O)OC(C)(C)C)CC2)c1=O
InChIInChI=1S/C25H42N6O6/c1-5-6-13-30-21(32)18(20(26)27)22(33)31(24(30)35)16-9-7-15(8-10-16)19-17(14-36-19)28-11-12-29-23(34)37-25(2,3)4/h15-17,19,28,32H,5-14H2,1-4H3,(H3,26,27)(H,29,34)/t15?,16?,17-,19-/m0/s1
InChIKeyUWZLDUNUXDPYOE-AKSNENBUSA-N
XLogP1.41
TPSA173.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate (CID 176914249) is tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate is [H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC([C@@H]3OC[C@@H]3NCCNC(=O)OC(C)(C)C)CC2)c1=O.
What is the InChIKey of tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate?
The InChIKey is UWZLDUNUXDPYOE-AKSNENBUSA-N. The full InChI is InChI=1S/C25H42N6O6/c1-5-6-13-30-21(32)18(20(26)27)22(33)31(24(30)35)16-9-7-15(8-10-16)19-17(14-36-19)28-11-12-29-23(34)37-25(2,3)4/h15-17,19,28,32H,5-14H2,1-4H3,(H3,26,27)(H,29,34)/t15?,16?,17-,19-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 1.41, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 176914249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).