N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

C51H64F2N8O8S — CID 155022140

IUPACN-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C51H64F2N8O8S/c1-33(54-2)46(63)59-45(51(67)22-10-5-11-23-51)49(66)61-26-14-19-39(61)47(64)58-43(41(34-15-6-3-7-16-34)35-17-8-4-9-18-35)48(65)56-25-13-12-24-55-40(62)31-69-44-36(20-21-37(52)42(44)53)38-32-70-50(57-38)60-27-29-68-30-28-60/h3-4,6-9,15-18,20-21,32-33,39,41,43,45,54,67H,5,10-14,19,22-31H2,1-2H3,(H,55,62)(H,56,65)(H,58,64)(H,59,63)/t33-,39?,43-,45+/m0/s1
InChIKeyDIFCRQOEJIMXMT-LSVPUHQJSA-N
MW987.18 g/mol
LogP4.41
Rot. Bonds21

About N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 155022140) has the molecular formula C51H64F2N8O8S and a molecular weight of 987.18 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID155022140
Molecular FormulaC51H64F2N8O8S
Molecular Weight987.18 g/mol
Exact Mass986.45
IUPAC NameN-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C51H64F2N8O8S/c1-33(54-2)46(63)59-45(51(67)22-10-5-11-23-51)49(66)61-26-14-19-39(61)47(64)58-43(41(34-15-6-3-7-16-34)35-17-8-4-9-18-35)48(65)56-25-13-12-24-55-40(62)31-69-44-36(20-21-37(52)42(44)53)38-32-70-50(57-38)60-27-29-68-30-28-60/h3-4,6-9,15-18,20-21,32-33,39,41,43,45,54,67H,5,10-14,19,22-31H2,1-2H3,(H,55,62)(H,56,65)(H,58,64)(H,59,63)/t33-,39?,43-,45+/m0/s1
InChIKeyDIFCRQOEJIMXMT-LSVPUHQJSA-N
XLogP4.41
TPSA203.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.18
LogP ≤ 54.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 155022140) is N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DIFCRQOEJIMXMT-LSVPUHQJSA-N. The full InChI is InChI=1S/C51H64F2N8O8S/c1-33(54-2)46(63)59-45(51(67)22-10-5-11-23-51)49(66)61-26-14-19-39(61)47(64)58-43(41(34-15-6-3-7-16-34)35-17-8-4-9-18-35)48(65)56-25-13-12-24-55-40(62)31-69-44-36(20-21-37(52)42(44)53)38-32-70-50(57-38)60-27-29-68-30-28-60/h3-4,6-9,15-18,20-21,32-33,39,41,43,45,54,67H,5,10-14,19,22-31H2,1-2H3,(H,55,62)(H,56,65)(H,58,64)(H,59,63)/t33-,39?,43-,45+/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 987.18 g/mol, XLogP of 4.41, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-(1-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155022140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).