(2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide) — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide)

(2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide) (PubChem CID 161204800) has the molecular formula C96H125ClN24O14S4 and a molecular weight of 2002.93 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide).

Molecular Properties

Compound Name	(2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide)
PubChem CID	161204800
Molecular Formula	C96H125ClN24O14S4
Molecular Weight	2002.93 g/mol
Exact Mass	2000.84
IUPAC Name	(2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide)
SMILES	CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)OC.CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)OC.CN[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(Cl)cc1
InChI	InChI=1S/C25H27ClN6O3S.C25H34N6O3S.2C23H32N6O4S/c1-15(27-2)22(33)28-21(17-10-12-18(26)13-11-17)25(35)32-14-6-9-19(32)23(34)29-24-20(30-31-36-24)16-7-4-3-5-8-16;1-16(26-2)22(32)27-19(15-17-9-6-7-10-17)25(34)31-14-8-13-20(31)23(33)28-24-21(29-30-35-24)18-11-4-3-5-12-18;21-14(24-4)19(30)25-18(23(2,3)33-5)22(32)29-13-9-12-16(29)20(31)26-21-17(27-28-34-21)15-10-7-6-8-11-15/h3-5,7-8,10-13,15,19,21,27H,6,9,14H2,1-2H3,(H,28,33)(H,29,34);3-5,11-12,16-17,19-20,26H,6-10,13-15H2,1-2H3,(H,27,32)(H,28,33);26-8,10-11,14,16,18,24H,9,12-13H2,1-5H3,(H,25,30)(H,26,31)/t15-,19-,21-;16-,19-,20-;2*14-,16-,18?/m0000/s1
InChIKey	UVLLYTPNNCSKRT-QDROJZLGSA-N
XLogP	9.37
TPSA	483.74 Å²
H-Bond Donors	12
H-Bond Acceptors	30
Rotatable Bonds	35
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2002.93
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Analyze (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide)?

The IUPAC name of (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide) (CID 161204800) is (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide).

What is the SMILES notation for (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide)?

The canonical SMILES for (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide) is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)OC.CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)OC.CN[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide)?

The InChIKey is UVLLYTPNNCSKRT-QDROJZLGSA-N. The full InChI is InChI=1S/C25H27ClN6O3S.C25H34N6O3S.2C23H32N6O4S/c1-15(27-2)22(33)28-21(17-10-12-18(26)13-11-17)25(35)32-14-6-9-19(32)23(34)29-24-20(30-31-36-24)16-7-4-3-5-8-16;1-16(26-2)22(32)27-19(15-17-9-6-7-10-17)25(34)31-14-8-13-20(31)23(33)28-24-21(29-30-35-24)18-11-4-3-5-12-18;2*1-14(24-4)19(30)25-18(23(2,3)33-5)22(32)29-13-9-12-16(29)20(31)26-21-17(27-28-34-21)15-10-7-6-8-11-15/h3-5,7-8,10-13,15,19,21,27H,6,9,14H2,1-2H3,(H,28,33)(H,29,34);3-5,11-12,16-17,19-20,26H,6-10,13-15H2,1-2H3,(H,27,32)(H,28,33);2*6-8,10-11,14,16,18,24H,9,12-13H2,1-5H3,(H,25,30)(H,26,31)/t15-,19-,21-;16-,19-,20-;2*14-,16-,18?/m0000/s1.

What are the key properties of (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide)?

Where does this data come from?

All data for (2S)-1-[(2S)-2-(4-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[3-methoxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide) is sourced from PubChem (CID 161204800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).