(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C55H71ClN12O6S2 — CID 177224421

About (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177224421) has the molecular formula C55H71ClN12O6S2 and a molecular weight of 1095.84 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 177224421
• Molecular Formula: C55H71ClN12O6S2
• Molecular Weight: 1095.84 g/mol
• Exact Mass: 1094.47
• IUPAC Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C55H71ClN12O6S2/c1-33(2)47(43-26-34(3)63-74-43)54(72)68-30-40(69)27-42(68)52(70)62-41(37-6-8-38(9-7-37)49-35(4)61-32-75-49)13-17-64-22-24-67(25-23-64)53(71)39-11-18-66(19-12-39)51-48(56)44(10-16-58-51)76-46-29-59-45(28-60-46)65-20-14-55(15-21-65)31-73-36(5)50(55)57/h6-10,16,26,28-29,32-33,36,39-42,47,50,69H,11-15,17-25,27,30-31,57H2,1-5H3,(H,62,70)/t36-,40+,41-,42-,47+,50+/m0/s1
• InChIKey: ZBPHQWNFDCSUSB-HYLSGLOZSA-N
• XLogP: 6.75
• TPSA: 212.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.84
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177224421) is (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZBPHQWNFDCSUSB-HYLSGLOZSA-N. The full InChI is InChI=1S/C55H71ClN12O6S2/c1-33(2)47(43-26-34(3)63-74-43)54(72)68-30-40(69)27-42(68)52(70)62-41(37-6-8-38(9-7-37)49-35(4)61-32-75-49)13-17-64-22-24-67(25-23-64)53(71)39-11-18-66(19-12-39)51-48(56)44(10-16-58-51)76-46-29-59-45(28-60-46)65-20-14-55(15-21-65)31-73-36(5)50(55)57/h6-10,16,26,28-29,32-33,36,39-42,47,50,69H,11-15,17-25,27,30-31,57H2,1-5H3,(H,62,70)/t36-,40+,41-,42-,47+,50+/m0/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1095.84 g/mol, XLogP of 6.75, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177224421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).