tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H45N5O8 — CID 86726959

IUPACtert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C28H45N5O8/c1-17-15-32(16-18(21(17)31-22(34)38-11)30-23(35)39-26(2,3)4)19-12-13-29-14-20(19)33(24(36)40-27(5,6)7)25(37)41-28(8,9)10/h12-14,17-18,21H,15-16H2,1-11H3,(H,30,35)(H,31,34)/t17-,18+,21-/m0/s1
InChIKeyIMOXGLVFIBOJNS-UEXGIBASSA-N
MW579.70 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 86726959) has the molecular formula C28H45N5O8 and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID86726959
Molecular FormulaC28H45N5O8
Molecular Weight579.70 g/mol
Exact Mass579.33
IUPAC Nametert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C28H45N5O8/c1-17-15-32(16-18(21(17)31-22(34)38-11)30-23(35)39-26(2,3)4)19-12-13-29-14-20(19)33(24(36)40-27(5,6)7)25(37)41-28(8,9)10/h12-14,17-18,21H,15-16H2,1-11H3,(H,30,35)(H,31,34)/t17-,18+,21-/m0/s1
InChIKeyIMOXGLVFIBOJNS-UEXGIBASSA-N
XLogP4.83
TPSA148.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 86726959) is tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IMOXGLVFIBOJNS-UEXGIBASSA-N. The full InChI is InChI=1S/C28H45N5O8/c1-17-15-32(16-18(21(17)31-22(34)38-11)30-23(35)39-26(2,3)4)19-12-13-29-14-20(19)33(24(36)40-27(5,6)7)25(37)41-28(8,9)10/h12-14,17-18,21H,15-16H2,1-11H3,(H,30,35)(H,31,34)/t17-,18+,21-/m0/s1.
What are the key properties of tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 579.70 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 86726959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).