N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C56H67F2N11O8S — CID 138727388

IUPACN-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)c2)cs1)C1CCCCC1
InChIInChI=1S/C56H67F2N11O8S/c1-35(59-2)52(71)66-48(38-8-4-3-5-9-38)56(73)68-22-7-12-46(68)55-65-45(34-78-55)50(70)39-10-6-11-42(28-39)76-27-26-75-25-24-74-23-21-60-30-36-15-17-41(18-16-36)69-32-43(49(67-69)51(57)58)63-53(72)44-33-77-54(64-44)40-19-20-61-47(29-40)62-31-37-13-14-37/h6,10-11,15-20,28-29,32-35,37-38,46,48,51,59-60H,3-5,7-9,12-14,21-27,30-31H2,1-2H3,(H,61,62)(H,63,72)(H,66,71)/t35-,46-,48-/m0/s1
InChIKeyRCRYUKAKUQFWHW-ACFABWGJSA-N
MW1092.28 g/mol
LogP8.16
Rot. Bonds28

About N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727388) has the molecular formula C56H67F2N11O8S and a molecular weight of 1092.28 g/mol. Its IUPAC name is N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138727388
Molecular FormulaC56H67F2N11O8S
Molecular Weight1092.28 g/mol
Exact Mass1091.49
IUPAC NameN-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)c2)cs1)C1CCCCC1
InChIInChI=1S/C56H67F2N11O8S/c1-35(59-2)52(71)66-48(38-8-4-3-5-9-38)56(73)68-22-7-12-46(68)55-65-45(34-78-55)50(70)39-10-6-11-42(28-39)76-27-26-75-25-24-74-23-21-60-30-36-15-17-41(18-16-36)69-32-43(49(67-69)51(57)58)63-53(72)44-33-77-54(64-44)40-19-20-61-47(29-40)62-31-37-13-14-37/h6,10-11,15-20,28-29,32-35,37-38,46,48,51,59-60H,3-5,7-9,12-14,21-27,30-31H2,1-2H3,(H,61,62)(H,63,72)(H,66,71)/t35-,46-,48-/m0/s1
InChIKeyRCRYUKAKUQFWHW-ACFABWGJSA-N
XLogP8.16
TPSA228.99 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.28
LogP ≤ 58.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727388) is N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RCRYUKAKUQFWHW-ACFABWGJSA-N. The full InChI is InChI=1S/C56H67F2N11O8S/c1-35(59-2)52(71)66-48(38-8-4-3-5-9-38)56(73)68-22-7-12-46(68)55-65-45(34-78-55)50(70)39-10-6-11-42(28-39)76-27-26-75-25-24-74-23-21-60-30-36-15-17-41(18-16-36)69-32-43(49(67-69)51(57)58)63-53(72)44-33-77-54(64-44)40-19-20-61-47(29-40)62-31-37-13-14-37/h6,10-11,15-20,28-29,32-35,37-38,46,48,51,59-60H,3-5,7-9,12-14,21-27,30-31H2,1-2H3,(H,61,62)(H,63,72)(H,66,71)/t35-,46-,48-/m0/s1.
What are the key properties of N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 1092.28 g/mol, XLogP of 8.16, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).