tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate

C28H55N5O4 — CID 139254959

IUPACtert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
SMILESCC(C)[C@@H](CC/N=C(/NCC[C@@H](NC(=O)OC(C)(C)C)C(C)C)N1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H55N5O4/c1-20(2)22(31-25(34)36-27(5,6)7)14-16-29-24(33-18-12-11-13-19-33)30-17-15-23(21(3)4)32-26(35)37-28(8,9)10/h20-23H,11-19H2,1-10H3,(H,29,30)(H,31,34)(H,32,35)/t22-,23-/m1/s1
InChIKeyPRUPILYYXWJWSM-DHIUTWEWSA-N
MW525.78 g/mol
LogP5.30
Rot. Bonds10

About tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate

tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate (PubChem CID 139254959) has the molecular formula C28H55N5O4 and a molecular weight of 525.78 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
PubChem CID139254959
Molecular FormulaC28H55N5O4
Molecular Weight525.78 g/mol
Exact Mass525.43
IUPAC Nametert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
SMILESCC(C)[C@@H](CC/N=C(/NCC[C@@H](NC(=O)OC(C)(C)C)C(C)C)N1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H55N5O4/c1-20(2)22(31-25(34)36-27(5,6)7)14-16-29-24(33-18-12-11-13-19-33)30-17-15-23(21(3)4)32-26(35)37-28(8,9)10/h20-23H,11-19H2,1-10H3,(H,29,30)(H,31,34)(H,32,35)/t22-,23-/m1/s1
InChIKeyPRUPILYYXWJWSM-DHIUTWEWSA-N
XLogP5.30
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 75532958
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109377325
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109378289
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109394982
tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412062
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412372
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412373
tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412449
tert-butyl N-[1-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412567
tert-butyl N-[1-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412657
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate (CID 139254959) is tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate is CC(C)[C@@H](CC/N=C(/NCC[C@@H](NC(=O)OC(C)(C)C)C(C)C)N1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate?
The InChIKey is PRUPILYYXWJWSM-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H55N5O4/c1-20(2)22(31-25(34)36-27(5,6)7)14-16-29-24(33-18-12-11-13-19-33)30-17-15-23(21(3)4)32-26(35)37-28(8,9)10/h20-23H,11-19H2,1-10H3,(H,29,30)(H,31,34)(H,32,35)/t22-,23-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate?
tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate has a molecular weight of 525.78 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 139254959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).