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

C44H55N7O7 — CID 130380795

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

tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 130380795) has the molecular formula C44H55N7O7 and a molecular weight of 793.97 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 130380795
• Molecular Formula: C44H55N7O7
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.42
• IUPAC Name: tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C44H55N7O7/c1-23(2)37(49-42(53)56-8)41(52)51-24(3)9-14-34(51)40-46-32-13-11-26-17-31-29-12-10-27(16-28(29)22-57-36(31)18-30(26)38(32)48-40)33-19-45-39(47-33)35-15-25(21-55-7)20-50(35)43(54)58-44(4,5)6/h10-13,16-19,23-25,34-35,37,41,52H,9,14-15,20-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34-,35-,37-,41?/m0/s1
• InChIKey: RNADLQFNPLVYKN-VAHQNRSFSA-N
• XLogP: 7.83
• TPSA: 167.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 130380795) is tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)OC(C)(C)C)C1.

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

The InChIKey is RNADLQFNPLVYKN-VAHQNRSFSA-N. The full InChI is InChI=1S/C44H55N7O7/c1-23(2)37(49-42(53)56-8)41(52)51-24(3)9-14-34(51)40-46-32-13-11-26-17-31-29-12-10-27(16-28(29)22-57-36(31)18-30(26)38(32)48-40)33-19-45-39(47-33)35-15-25(21-55-7)20-50(35)43(54)58-44(4,5)6/h10-13,16-19,23-25,34-35,37,41,52H,9,14-15,20-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34-,35-,37-,41?/m0/s1.

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

tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 793.97 g/mol, XLogP of 7.83, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130380795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).