tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid

C98H126N8O12 — CID 159776788

About tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid

tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid (PubChem CID 159776788) has the molecular formula C98H126N8O12 and a molecular weight of 1608.13 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid
• PubChem CID: 159776788
• Molecular Formula: C98H126N8O12
• Molecular Weight: 1608.13 g/mol
• Exact Mass: 1606.95
• IUPAC Name: tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)O.CC[C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@H]4CC[C@@H](COC)C4)=N3)C2)N(C(=O)OC(C)(C)C)C1.CC[C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](COC)CN3C(=O)[C@@H](C)[C@@H](C)CC)C6)C2)N(C(=O)[C@@H](C)[C@@H](C)CC)C1
• InChI: InChI=1S/C49H62N4O4.C41H49N3O4.C8H15NO4/c1-9-28(4)30(6)48(54)52-24-32(11-3)16-45(52)43-20-36(23-50-43)34-12-14-38-37(18-34)27-57-47-22-39-35(19-41(38)47)13-15-42-40(39)21-44(51-42)46-17-33(26-56-8)25-53(46)49(55)31(7)29(5)10-2;1-6-24-14-38(44(21-24)40(45)48-41(2,3)4)37-17-29(20-42-37)26-9-11-31-30(15-26)23-47-39-19-32-27(16-34(31)39)10-12-35-33(32)18-36(43-35)28-8-7-25(13-28)22-46-5;1-4-5(2)6(7(10)11)9-8(12)13-3/h12-15,18-19,22-23,28-33,45-46H,9-11,16-17,20-21,24-27H2,1-8H3;9,11,15-16,19-20,24-25,28,38H,6-8,10,12-14,17-18,21-23H2,1-5H3;5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t28-,29-,30-,31-,32-,33-,45-,46-;24-,25+,28-,38-;5-,6-/m000/s1
• InChIKey: NGVPTJKPYXOZCD-GTCXVFGSSA-N
• XLogP: 19.94
• TPSA: 232.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.13
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid?

The IUPAC name of tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid (CID 159776788) is tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid.

What is the SMILES notation for tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid?

The canonical SMILES for tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)OC)C(=O)O.CC[C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@H]4CC[C@@H](COC)C4)=N3)C2)N(C(=O)OC(C)(C)C)C1.CC[C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](COC)CN3C(=O)[C@@H](C)[C@@H](C)CC)C6)C2)N(C(=O)[C@@H](C)[C@@H](C)CC)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid?

The InChIKey is NGVPTJKPYXOZCD-GTCXVFGSSA-N. The full InChI is InChI=1S/C49H62N4O4.C41H49N3O4.C8H15NO4/c1-9-28(4)30(6)48(54)52-24-32(11-3)16-45(52)43-20-36(23-50-43)34-12-14-38-37(18-34)27-57-47-22-39-35(19-41(38)47)13-15-42-40(39)21-44(51-42)46-17-33(26-56-8)25-53(46)49(55)31(7)29(5)10-2;1-6-24-14-38(44(21-24)40(45)48-41(2,3)4)37-17-29(20-42-37)26-9-11-31-30(15-26)23-47-39-19-32-27(16-34(31)39)10-12-35-33(32)18-36(43-35)28-8-7-25(13-28)22-46-5;1-4-5(2)6(7(10)11)9-8(12)13-3/h12-15,18-19,22-23,28-33,45-46H,9-11,16-17,20-21,24-27H2,1-8H3;9,11,15-16,19-20,24-25,28,38H,6-8,10,12-14,17-18,21-23H2,1-5H3;5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t28-,29-,30-,31-,32-,33-,45-,46-;24-,25+,28-,38-;5-,6-/m000/s1.

What are the key properties of tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid?

tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid has a molecular weight of 1608.13 g/mol, XLogP of 19.94, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-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-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 159776788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).