(2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane

C42H59N7O6S2 — CID 159800441

IUPAC(2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane
SMILESCCCCCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)C(CC12CC3CC(CC(C3)C1)C2)NC(=O)c1ccc2ccccc2c1)C(=O)C(N)=O.S.S
InChIInChI=1S/C42H55N7O6.2H2S/c1-4-5-6-11-32(36(50)37(43)51)45-39(53)34-18-31(49-35(23-44-47-49)41(2,3)55)24-48(34)40(54)33(22-42-19-25-14-26(20-42)16-27(15-25)21-42)46-38(52)30-13-12-28-9-7-8-10-29(28)17-30;;/h7-10,12-13,17,23,25-27,31-34,55H,4-6,11,14-16,18-22,24H2,1-3H3,(H2,43,51)(H,45,53)(H,46,52);2*1H2/t25?,26?,27?,31-,32?,33?,34-,42?;;/m0../s1
InChIKeyNJSILZIPIGWLJF-YLSBWSQNSA-N
MW822.11 g/mol
LogP4.55
Rot. Bonds15

About (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane

(2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane (PubChem CID 159800441) has the molecular formula C42H59N7O6S2 and a molecular weight of 822.11 g/mol. Its IUPAC name is (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane.

Molecular Properties

Compound Name(2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane
PubChem CID159800441
Molecular FormulaC42H59N7O6S2
Molecular Weight822.11 g/mol
Exact Mass821.40
IUPAC Name(2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane
SMILESCCCCCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)C(CC12CC3CC(CC(C3)C1)C2)NC(=O)c1ccc2ccccc2c1)C(=O)C(N)=O.S.S
InChIInChI=1S/C42H55N7O6.2H2S/c1-4-5-6-11-32(36(50)37(43)51)45-39(53)34-18-31(49-35(23-44-47-49)41(2,3)55)24-48(34)40(54)33(22-42-19-25-14-26(20-42)16-27(15-25)21-42)46-38(52)30-13-12-28-9-7-8-10-29(28)17-30;;/h7-10,12-13,17,23,25-27,31-34,55H,4-6,11,14-16,18-22,24H2,1-3H3,(H2,43,51)(H,45,53)(H,46,52);2*1H2/t25?,26?,27?,31-,32?,33?,34-,42?;;/m0../s1
InChIKeyNJSILZIPIGWLJF-YLSBWSQNSA-N
XLogP4.55
TPSA189.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.11
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane?
The IUPAC name of (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane (CID 159800441) is (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane.
What is the SMILES notation for (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane?
The canonical SMILES for (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane is CCCCCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)C(CC12CC3CC(CC(C3)C1)C2)NC(=O)c1ccc2ccccc2c1)C(=O)C(N)=O.S.S.
What is the InChIKey of (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane?
The InChIKey is NJSILZIPIGWLJF-YLSBWSQNSA-N. The full InChI is InChI=1S/C42H55N7O6.2H2S/c1-4-5-6-11-32(36(50)37(43)51)45-39(53)34-18-31(49-35(23-44-47-49)41(2,3)55)24-48(34)40(54)33(22-42-19-25-14-26(20-42)16-27(15-25)21-42)46-38(52)30-13-12-28-9-7-8-10-29(28)17-30;;/h7-10,12-13,17,23,25-27,31-34,55H,4-6,11,14-16,18-22,24H2,1-3H3,(H2,43,51)(H,45,53)(H,46,52);2*1H2/t25?,26?,27?,31-,32?,33?,34-,42?;;/m0../s1.
What are the key properties of (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane?
(2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane has a molecular weight of 822.11 g/mol, XLogP of 4.55, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(1-adamantyl)-2-(naphthalene-2-carbonylamino)propanoyl]-N-(1-amino-1,2-dioxooctan-3-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;sulfane is sourced from PubChem (CID 159800441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).