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

C52H71N9O10 — CID 58865420

IUPACtert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-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(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C3)n2)C1
InChIInChI=1S/C52H71N9O10/c1-49(2,3)68-45(64)55-35-23-36(56-46(65)69-50(4,5)6)28-60(27-35)41-25-34(53-32-18-20-33(21-19-32)54-44(63)40-22-17-31-15-13-14-16-39(31)43(40)62)26-42(59-41)61-29-37(57-47(66)70-51(7,8)9)24-38(30-61)58-48(67)71-52(10,11)12/h13-22,25-26,35-38,62H,23-24,27-30H2,1-12H3,(H,53,59)(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,58,67)/t35-,36+,37-,38+
InChIKeyRHMHRCVZUZKQSW-MYXYSOIMSA-N
MW982.19 g/mol
LogP8.93
Rot. Bonds10

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

tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865420) has the molecular formula C52H71N9O10 and a molecular weight of 982.19 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865420
Molecular FormulaC52H71N9O10
Molecular Weight982.19 g/mol
Exact Mass981.53
IUPAC Nametert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-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(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C3)n2)C1
InChIInChI=1S/C52H71N9O10/c1-49(2,3)68-45(64)55-35-23-36(56-46(65)69-50(4,5)6)28-60(27-35)41-25-34(53-32-18-20-33(21-19-32)54-44(63)40-22-17-31-15-13-14-16-39(31)43(40)62)26-42(59-41)61-29-37(57-47(66)70-51(7,8)9)24-38(30-61)58-48(67)71-52(10,11)12/h13-22,25-26,35-38,62H,23-24,27-30H2,1-12H3,(H,53,59)(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,58,67)/t35-,36+,37-,38+
InChIKeyRHMHRCVZUZKQSW-MYXYSOIMSA-N
XLogP8.93
TPSA234.05 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.19
LogP ≤ 58.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-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-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865420) is tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-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(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C3)n2)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is RHMHRCVZUZKQSW-MYXYSOIMSA-N. The full InChI is InChI=1S/C52H71N9O10/c1-49(2,3)68-45(64)55-35-23-36(56-46(65)69-50(4,5)6)28-60(27-35)41-25-34(53-32-18-20-33(21-19-32)54-44(63)40-22-17-31-15-13-14-16-39(31)43(40)62)26-42(59-41)61-29-37(57-47(66)70-51(7,8)9)24-38(30-61)58-48(67)71-52(10,11)12/h13-22,25-26,35-38,62H,23-24,27-30H2,1-12H3,(H,53,59)(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,58,67)/t35-,36+,37-,38+.
What are the key properties of tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 982.19 g/mol, XLogP of 8.93, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).