tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate

C40H44F2N4O5 — CID 157424858

IUPACtert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate

SMILESCOC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](COC(F)F)CN3C(=O)OC(C)(C)C)C6)[nH]2)C1

InChIInChI=1S/C40H44F2N4O5/c1-40(2,3)51-39(47)46-18-23(20-50-38(41)42)12-35(46)33-15-30-29-16-36-31(14-24(29)8-10-32(30)44-33)28-9-7-25(13-27(28)21-49-36)34-17-43-37(45-34)26-6-5-22(11-26)19-48-4/h7-10,13-14,16-17,22-23,26,35,38H,5-6,11-12,15,18-21H2,1-4H3,(H,43,45)/t22-,23+,26+,35+/m1/s1

InChIKeySDZFWIKNAZNYIJ-RSXSFNHYSA-N

MW698.81 g/mol

LogP8.81

Rot. Bonds8

About tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate (PubChem CID 157424858) has the molecular formula C40H44F2N4O5 and a molecular weight of 698.81 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate
PubChem CID	157424858
Molecular Formula	C40H44F2N4O5
Molecular Weight	698.81 g/mol
Exact Mass	698.33
IUPAC Name	tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate
SMILES	COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](COC(F)F)CN3C(=O)OC(C)(C)C)C6)[nH]2)C1
InChI	InChI=1S/C40H44F2N4O5/c1-40(2,3)51-39(47)46-18-23(20-50-38(41)42)12-35(46)33-15-30-29-16-36-31(14-24(29)8-10-32(30)44-33)28-9-7-25(13-27(28)21-49-36)34-17-43-37(45-34)26-6-5-22(11-26)19-48-4/h7-10,13-14,16-17,22-23,26,35,38H,5-6,11-12,15,18-21H2,1-4H3,(H,43,45)/t22-,23+,26+,35+/m1/s1
InChIKey	SDZFWIKNAZNYIJ-RSXSFNHYSA-N
XLogP	8.81
TPSA	98.27 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate (CID 157424858) is tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate is COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](COC(F)F)CN3C(=O)OC(C)(C)C)C6)[nH]2)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate?

The InChIKey is SDZFWIKNAZNYIJ-RSXSFNHYSA-N. The full InChI is InChI=1S/C40H44F2N4O5/c1-40(2,3)51-39(47)46-18-23(20-50-38(41)42)12-35(46)33-15-30-29-16-36-31(14-24(29)8-10-32(30)44-33)28-9-7-25(13-27(28)21-49-36)34-17-43-37(45-34)26-6-5-22(11-26)19-48-4/h7-10,13-14,16-17,22-23,26,35,38H,5-6,11-12,15,18-21H2,1-4H3,(H,43,45)/t22-,23+,26+,35+/m1/s1.

What are the key properties of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate?

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157424858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).