tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate — IUPAC name, SMILES, InChIKey & properties

About tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 161221972) has the molecular formula C51H70N4O11S and a molecular weight of 947.20 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID	161221972
Molecular Formula	C51H70N4O11S
Molecular Weight	947.20 g/mol
Exact Mass	946.48
IUPAC Name	tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILES	C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChI	InChI=1S/C51H70N4O11S/c1-9-33-26-51(33,46(59)53-67(61,62)50(8)20-21-50)27-40(56)39-24-34-29-55(39)45(58)37(48(2,3)4)25-42(57)65-41-23-32(41)15-11-10-12-17-36-43(35-16-13-14-18-38(35)52-44(36)64-34)63-30-31-19-22-54(28-31)47(60)66-49(5,6)7/h9,13-14,16,18,31-34,37,39,41H,1,10-12,15,17,19-30H2,2-8H3,(H,53,59)/t31-,32-,33-,34-,37-,39+,41-,51-/m1/s1
InChIKey	UXQCBPVLGYNJDR-LCXHSSBUSA-N
XLogP	7.47
TPSA	187.81 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.20
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 161221972) is tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is UXQCBPVLGYNJDR-LCXHSSBUSA-N. The full InChI is InChI=1S/C51H70N4O11S/c1-9-33-26-51(33,46(59)53-67(61,62)50(8)20-21-50)27-40(56)39-24-34-29-55(39)45(58)37(48(2,3)4)25-42(57)65-41-23-32(41)15-11-10-12-17-36-43(35-16-13-14-18-38(35)52-44(36)64-34)63-30-31-19-22-54(28-31)47(60)66-49(5,6)7/h9,13-14,16,18,31-34,37,39,41H,1,10-12,15,17,19-30H2,2-8H3,(H,53,59)/t31-,32-,33-,34-,37-,39+,41-,51-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate?

Where does this data come from?

All data for tert-butyl (3R)-3-[[(1R,18R,20R,24S,27S)-24-tert-butyl-27-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161221972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).