2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate

C60H85N7O14 — CID 159220301

IUPAC2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)OCCN(Cc1ccccc1)CC1CCCCC1.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)OCCN(Cc1ccccc1)CC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N4O8.C28H39N3O6/c1-6-25-26(18-27(42-25)36-19-22(2)28(37)33-29(36)38)43-31(40)41-17-16-34(20-23-12-8-7-9-13-23)21-24-14-10-11-15-35(24)30(39)44-32(3,4)5;1-3-23-24(16-25(36-23)31-17-20(2)26(32)29-27(31)33)37-28(34)35-15-14-30(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h7-9,12-13,19,24-27H,6,10-11,14-18,20-21H2,1-5H3,(H,33,37,38);4,6-7,10-11,17,22-25H,3,5,8-9,12-16,18-19H2,1-2H3,(H,29,32,33)/t24?,25-,26-,27-;23-,24-,25-/m11/s1
InChIKeyKRPCFKFXMUUFFN-AVEHVNAVSA-N
MW1128.37 g/mol
LogP8.50
Rot. Bonds20

About 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate

2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 159220301) has the molecular formula C60H85N7O14 and a molecular weight of 1128.37 g/mol. Its IUPAC name is 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate
PubChem CID159220301
Molecular FormulaC60H85N7O14
Molecular Weight1128.37 g/mol
Exact Mass1127.62
IUPAC Name2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)OCCN(Cc1ccccc1)CC1CCCCC1.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)OCCN(Cc1ccccc1)CC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N4O8.C28H39N3O6/c1-6-25-26(18-27(42-25)36-19-22(2)28(37)33-29(36)38)43-31(40)41-17-16-34(20-23-12-8-7-9-13-23)21-24-14-10-11-15-35(24)30(39)44-32(3,4)5;1-3-23-24(16-25(36-23)31-17-20(2)26(32)29-27(31)33)37-28(34)35-15-14-30(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h7-9,12-13,19,24-27H,6,10-11,14-18,20-21H2,1-5H3,(H,33,37,38);4,6-7,10-11,17,22-25H,3,5,8-9,12-16,18-19H2,1-2H3,(H,29,32,33)/t24?,25-,26-,27-;23-,24-,25-/m11/s1
InChIKeyKRPCFKFXMUUFFN-AVEHVNAVSA-N
XLogP8.50
TPSA235.26 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.37
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate (CID 159220301) is 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)OCCN(Cc1ccccc1)CC1CCCCC1.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)OCCN(Cc1ccccc1)CC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is KRPCFKFXMUUFFN-AVEHVNAVSA-N. The full InChI is InChI=1S/C32H46N4O8.C28H39N3O6/c1-6-25-26(18-27(42-25)36-19-22(2)28(37)33-29(36)38)43-31(40)41-17-16-34(20-23-12-8-7-9-13-23)21-24-14-10-11-15-35(24)30(39)44-32(3,4)5;1-3-23-24(16-25(36-23)31-17-20(2)26(32)29-27(31)33)37-28(34)35-15-14-30(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h7-9,12-13,19,24-27H,6,10-11,14-18,20-21H2,1-5H3,(H,33,37,38);4,6-7,10-11,17,22-25H,3,5,8-9,12-16,18-19H2,1-2H3,(H,29,32,33)/t24?,25-,26-,27-;23-,24-,25-/m11/s1.
What are the key properties of 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate?
2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 1128.37 g/mol, XLogP of 8.50, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159220301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).