tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate

C32H39N7O5 — CID 167098374

IUPACtert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCCCCn1c(nc3cccc(OC4CCN(C(=O)OC(C)(C)C)C4)c31)NC2=O
InChIInChI=1S/C32H39N7O5/c1-20-16-21-17-25(34-20)23-18-33-37(5)29(23)42-15-8-6-7-13-39-27-24(35-30(39)36-28(21)40)10-9-11-26(27)43-22-12-14-38(19-22)31(41)44-32(2,3)4/h9-11,16-18,22H,6-8,12-15,19H2,1-5H3,(H,35,36,40)
InChIKeyPEGZBCBDSCSYNI-UHFFFAOYSA-N
MW601.71 g/mol
LogP5.34
Rot. Bonds2

About tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate

tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 167098374) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID167098374
Molecular FormulaC32H39N7O5
Molecular Weight601.71 g/mol
Exact Mass601.30
IUPAC Nametert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCCCCn1c(nc3cccc(OC4CCN(C(=O)OC(C)(C)C)C4)c31)NC2=O
InChIInChI=1S/C32H39N7O5/c1-20-16-21-17-25(34-20)23-18-33-37(5)29(23)42-15-8-6-7-13-39-27-24(35-30(39)36-28(21)40)10-9-11-26(27)43-22-12-14-38(19-22)31(41)44-32(2,3)4/h9-11,16-18,22H,6-8,12-15,19H2,1-5H3,(H,35,36,40)
InChIKeyPEGZBCBDSCSYNI-UHFFFAOYSA-N
XLogP5.34
TPSA125.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 167098237
tert-butyl N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl)oxy]ethyl]carbamate
CID 167098376
N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide
CID 167098262
(3R)-3-[2,6-difluoro-4-[1-[1-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione
CID 170185184
tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate
CID 166454368
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
(11R)-5-cyclopropyl-11,26-dimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 170184607
(3R)-3-[2,6-difluoro-4-[4-[4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170185133
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one
CID 171735851
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate (CID 167098374) is tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate is Cc1cc2cc(n1)-c1cnn(C)c1OCCCCCn1c(nc3cccc(OC4CCN(C(=O)OC(C)(C)C)C4)c31)NC2=O.
What is the InChIKey of tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is PEGZBCBDSCSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-20-16-21-17-25(34-20)23-18-33-37(5)29(23)42-15-8-6-7-13-39-27-24(35-30(39)36-28(21)40)10-9-11-26(27)43-22-12-14-38(19-22)31(41)44-32(2,3)4/h9-11,16-18,22H,6-8,12-15,19H2,1-5H3,(H,35,36,40).
What are the key properties of tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167098374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).