(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C34H47N9O5S2 — CID 58911827

IUPAC(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1
InChIInChI=1S/C34H47N9O5S2/c1-20(35-2)30(45)37-28(22-14-17-42(18-15-22)26(44)13-7-6-12-25-29-23(19-49-25)36-34(48)38-29)33(47)43-16-8-11-24(43)31(46)39-32-27(40-41-50-32)21-9-4-3-5-10-21/h3-5,9-10,20,22-25,28-29,35H,6-8,11-19H2,1-2H3,(H,37,45)(H,39,46)(H2,36,38,48)/t20-,23?,24-,25?,28+,29?/m0/s1
InChIKeyPGTIBPHEZIBZNI-WAKGOJPPSA-N
MW725.94 g/mol
LogP2.19
Rot. Bonds13

About (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911827) has the molecular formula C34H47N9O5S2 and a molecular weight of 725.94 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID58911827
Molecular FormulaC34H47N9O5S2
Molecular Weight725.94 g/mol
Exact Mass725.31
IUPAC Name(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1
InChIInChI=1S/C34H47N9O5S2/c1-20(35-2)30(45)37-28(22-14-17-42(18-15-22)26(44)13-7-6-12-25-29-23(19-49-25)36-34(48)38-29)33(47)43-16-8-11-24(43)31(46)39-32-27(40-41-50-32)21-9-4-3-5-10-21/h3-5,9-10,20,22-25,28-29,35H,6-8,11-19H2,1-2H3,(H,37,45)(H,39,46)(H2,36,38,48)/t20-,23?,24-,25?,28+,29?/m0/s1
InChIKeyPGTIBPHEZIBZNI-WAKGOJPPSA-N
XLogP2.19
TPSA177.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.94
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911827) is (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1.
What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is PGTIBPHEZIBZNI-WAKGOJPPSA-N. The full InChI is InChI=1S/C34H47N9O5S2/c1-20(35-2)30(45)37-28(22-14-17-42(18-15-22)26(44)13-7-6-12-25-29-23(19-49-25)36-34(48)38-29)33(47)43-16-8-11-24(43)31(46)39-32-27(40-41-50-32)21-9-4-3-5-10-21/h3-5,9-10,20,22-25,28-29,35H,6-8,11-19H2,1-2H3,(H,37,45)(H,39,46)(H2,36,38,48)/t20-,23?,24-,25?,28+,29?/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 725.94 g/mol, XLogP of 2.19, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).