(2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C54H68ClN11O7S2 — CID 176883629

IUPAC(2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)CC3)CC2)C(C)C)on1
InChIInChI=1S/C54H68ClN11O7S2/c1-31(2)46(42-22-32(3)62-73-42)53(70)66-28-38(67)24-40(66)51(68)60-25-37-7-6-36(48-33(4)61-30-74-48)23-41(37)72-39-11-18-65(19-12-39)52(69)35-9-16-64(17-10-35)50-47(55)43(8-15-57-50)75-45-27-58-44(26-59-45)63-20-13-54(14-21-63)29-71-34(5)49(54)56/h6-8,15,22-23,26-27,30-31,34-35,38-40,46,49,67H,9-14,16-21,24-25,28-29,56H2,1-5H3,(H,60,68)/t34-,38+,40-,46-,49+/m0/s1
InChIKeyZVWGVXPJUKPMDU-RTBQDDBNSA-N
MW1082.79 g/mol
LogP7.04
Rot. Bonds14

About (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 176883629) has the molecular formula C54H68ClN11O7S2 and a molecular weight of 1082.79 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID176883629
Molecular FormulaC54H68ClN11O7S2
Molecular Weight1082.79 g/mol
Exact Mass1081.44
IUPAC Name(2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)CC3)CC2)C(C)C)on1
InChIInChI=1S/C54H68ClN11O7S2/c1-31(2)46(42-22-32(3)62-73-42)53(70)66-28-38(67)24-40(66)51(68)60-25-37-7-6-36(48-33(4)61-30-74-48)23-41(37)72-39-11-18-65(19-12-39)52(69)35-9-16-64(17-10-35)50-47(55)43(8-15-57-50)75-45-27-58-44(26-59-45)63-20-13-54(14-21-63)29-71-34(5)49(54)56/h6-8,15,22-23,26-27,30-31,34-35,38-40,46,49,67H,9-14,16-21,24-25,28-29,56H2,1-5H3,(H,60,68)/t34-,38+,40-,46-,49+/m0/s1
InChIKeyZVWGVXPJUKPMDU-RTBQDDBNSA-N
XLogP7.04
TPSA218.50 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.79
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 176883629) is (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-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)NCc2ccc(-c3scnc3C)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)CC3)CC2)C(C)C)on1.
What is the InChIKey of (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZVWGVXPJUKPMDU-RTBQDDBNSA-N. The full InChI is InChI=1S/C54H68ClN11O7S2/c1-31(2)46(42-22-32(3)62-73-42)53(70)66-28-38(67)24-40(66)51(68)60-25-37-7-6-36(48-33(4)61-30-74-48)23-41(37)72-39-11-18-65(19-12-39)52(69)35-9-16-64(17-10-35)50-47(55)43(8-15-57-50)75-45-27-58-44(26-59-45)63-20-13-54(14-21-63)29-71-34(5)49(54)56/h6-8,15,22-23,26-27,30-31,34-35,38-40,46,49,67H,9-14,16-21,24-25,28-29,56H2,1-5H3,(H,60,68)/t34-,38+,40-,46-,49+/m0/s1.
What are the key properties of (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1082.79 g/mol, XLogP of 7.04, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[1-[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]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176883629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).