tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(hydroxymethyl)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

C39H42F2N4O5 — CID 158656083

IUPACtert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(hydroxymethyl)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

SMILESCC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CO)C3)[nH]2)ccc1-4

InChIInChI=1S/C39H42F2N4O5/c1-39(2,3)50-38(47)45-17-22(19-49-37(40)41)11-34(45)32-14-29-28-15-35-30(13-23(28)7-9-31(29)43-32)27-8-6-24(12-26(27)20-48-35)33-16-42-36(44-33)25-5-4-21(10-25)18-46/h6-9,12-13,15-16,21-22,25,34,37,46H,4-5,10-11,14,17-20H2,1-3H3,(H,42,44)/t21-,22+,25+,34+/m1/s1

InChIKeyGHUHPNUWMWVHDV-KKEAWZSESA-N

MW684.78 g/mol

LogP8.16

Rot. Bonds7

About tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(hydroxymethyl)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-(hydroxymethyl)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 158656083) has the molecular formula C39H42F2N4O5 and a molecular weight of 684.78 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(hydroxymethyl)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-(hydroxymethyl)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	158656083
Molecular Formula	C39H42F2N4O5
Molecular Weight	684.78 g/mol
Exact Mass	684.31
IUPAC Name	tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(hydroxymethyl)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	CC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CO)C3)[nH]2)ccc1-4
InChI	InChI=1S/C39H42F2N4O5/c1-39(2,3)50-38(47)45-17-22(19-49-37(40)41)11-34(45)32-14-29-28-15-35-30(13-23(28)7-9-31(29)43-32)27-8-6-24(12-26(27)20-48-35)33-16-42-36(44-33)25-5-4-21(10-25)18-46/h6-9,12-13,15-16,21-22,25,34,37,46H,4-5,10-11,14,17-20H2,1-3H3,(H,42,44)/t21-,22+,25+,34+/m1/s1
InChIKey	GHUHPNUWMWVHDV-KKEAWZSESA-N
XLogP	8.16
TPSA	109.27 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
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-(hydroxymethyl)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-(hydroxymethyl)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 158656083) is tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)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 CC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CO)C3)[nH]2)ccc1-4.

What is the InChIKey of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(hydroxymethyl)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 GHUHPNUWMWVHDV-KKEAWZSESA-N. The full InChI is InChI=1S/C39H42F2N4O5/c1-39(2,3)50-38(47)45-17-22(19-49-37(40)41)11-34(45)32-14-29-28-15-35-30(13-23(28)7-9-31(29)43-32)27-8-6-24(12-26(27)20-48-35)33-16-42-36(44-33)25-5-4-21(10-25)18-46/h6-9,12-13,15-16,21-22,25,34,37,46H,4-5,10-11,14,17-20H2,1-3H3,(H,42,44)/t21-,22+,25+,34+/m1/s1.

What are the key properties of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(hydroxymethyl)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-(hydroxymethyl)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 158656083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).