tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C41H63Cl2N9O8 — CID 58865218

IUPACtert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccc(N)cc3)c(Cl)c(N3C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C3)c2Cl)C1
InChIInChI=1S/C41H63Cl2N9O8/c1-38(2,3)57-34(53)46-25-17-26(47-35(54)58-39(4,5)6)20-51(19-25)31-29(42)32(45-24-15-13-23(44)14-16-24)50-33(30(31)43)52-21-27(48-36(55)59-40(7,8)9)18-28(22-52)49-37(56)60-41(10,11)12/h13-16,25-28H,17-22,44H2,1-12H3,(H,45,50)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t25-,26+,27-,28+
InChIKeyFABIOUZWRNAUBM-KMKVIZFGSA-N
MW880.92 g/mol
LogP7.71
Rot. Bonds8

About tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865218) has the molecular formula C41H63Cl2N9O8 and a molecular weight of 880.92 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865218
Molecular FormulaC41H63Cl2N9O8
Molecular Weight880.92 g/mol
Exact Mass879.42
IUPAC Nametert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccc(N)cc3)c(Cl)c(N3C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C3)c2Cl)C1
InChIInChI=1S/C41H63Cl2N9O8/c1-38(2,3)57-34(53)46-25-17-26(47-35(54)58-39(4,5)6)20-51(19-25)31-29(42)32(45-24-15-13-23(44)14-16-24)50-33(30(31)43)52-21-27(48-36(55)59-40(7,8)9)18-28(22-52)49-37(56)60-41(10,11)12/h13-16,25-28H,17-22,44H2,1-12H3,(H,45,50)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t25-,26+,27-,28+
InChIKeyFABIOUZWRNAUBM-KMKVIZFGSA-N
XLogP7.71
TPSA210.74 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.92
LogP ≤ 57.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865218) is tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccc(N)cc3)c(Cl)c(N3C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C3)c2Cl)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is FABIOUZWRNAUBM-KMKVIZFGSA-N. The full InChI is InChI=1S/C41H63Cl2N9O8/c1-38(2,3)57-34(53)46-25-17-26(47-35(54)58-39(4,5)6)20-51(19-25)31-29(42)32(45-24-15-13-23(44)14-16-24)50-33(30(31)43)52-21-27(48-36(55)59-40(7,8)9)18-28(22-52)49-37(56)60-41(10,11)12/h13-16,25-28H,17-22,44H2,1-12H3,(H,45,50)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t25-,26+,27-,28+.
What are the key properties of tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 880.92 g/mol, XLogP of 7.71, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-[2-(4-aminoanilino)-6-[(3R,5S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).