(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide

C55H75ClN12O7S2 — CID 177224409

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide (PubChem CID 177224409) has the molecular formula C55H75ClN12O7S2 and a molecular weight of 1115.87 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 177224409
• Molecular Formula: C55H75ClN12O7S2
• Molecular Weight: 1115.87 g/mol
• Exact Mass: 1114.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCN1CCN(C(=O)C2CCN(c3nccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)c3Cl)CC2)CC1)c1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C55H75ClN12O7S2/c1-33-46(76-32-60-33)37-9-7-36(8-10-37)40(63-51(72)42-27-39(71)29-68(42)53(74)48(54(4,5)6)61-35(3)70)14-18-64-23-25-67(26-24-64)52(73)38-12-19-65(20-13-38)50-45(56)43(11-17-58-50)77-44-28-59-49(41(30-69)62-44)66-21-15-55(16-22-66)31-75-34(2)47(55)57/h7-11,17,28,32,34,38-40,42,47-48,69,71H,12-16,18-27,29-31,57H2,1-6H3,(H,61,70)(H,63,72)/t34-,39+,40-,42-,47+,48+/m0/s1
• InChIKey: PHTLQEXRSGIBOV-DDAZRHHVSA-N
• XLogP: 5.05
• TPSA: 235.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.87
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide (CID 177224409) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCN1CCN(C(=O)C2CCN(c3nccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)c3Cl)CC2)CC1)c1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide?

The InChIKey is PHTLQEXRSGIBOV-DDAZRHHVSA-N. The full InChI is InChI=1S/C55H75ClN12O7S2/c1-33-46(76-32-60-33)37-9-7-36(8-10-37)40(63-51(72)42-27-39(71)29-68(42)53(74)48(54(4,5)6)61-35(3)70)14-18-64-23-25-67(26-24-64)52(73)38-12-19-65(20-13-38)50-45(56)43(11-17-58-50)77-44-28-59-49(41(30-69)62-44)66-21-15-55(16-22-66)31-75-34(2)47(55)57/h7-11,17,28,32,34,38-40,42,47-48,69,71H,12-16,18-27,29-31,57H2,1-6H3,(H,61,70)(H,63,72)/t34-,39+,40-,42-,47+,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1115.87 g/mol, XLogP of 5.05, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)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-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177224409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).