tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C99H126N16O21 — CID 160920651

About tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 160920651) has the molecular formula C99H126N16O21 and a molecular weight of 1876.19 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 160920651
• Molecular Formula: C99H126N16O21
• Molecular Weight: 1876.19 g/mol
• Exact Mass: 1874.93
• IUPAC Name: tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc54)cc2-3)[nH]1.CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1.COC(=O)N[C@H](C(=O)O)[C@@H](C)OC
• InChI: InChI=1S/C47H58N8O9.C45H55N7O7.C7H13NO5/c1-9-25(3)39(52-46(58)62-7)44(56)54-20-24(2)14-36(54)42-48-19-35(50-42)29-10-12-31-30(16-29)23-64-38-18-32-28(17-33(31)38)11-13-34-41(32)51-43(49-34)37-15-27(22-60-5)21-55(37)45(57)40(26(4)61-6)53-47(59)63-8;1-9-25(3)38(50-43(54)57-8)42(53)51-20-24(2)14-35(51)40-46-19-34(48-40)28-10-12-30-29(16-28)23-58-37-18-31-27(17-32(30)37)11-13-33-39(31)49-41(47-33)36-15-26(22-56-7)21-52(36)44(55)59-45(4,5)6;1-4(12-2)5(6(9)10)8-7(11)13-3/h10-13,16-19,24-27,36-37,39-40H,9,14-15,20-23H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);10-13,16-19,24-26,35-36,38H,9,14-15,20-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54);4-5H,1-3H3,(H,8,11)(H,9,10)/t24-,25?,26+,27-,36?,37-,39-,40-;24-,25-,26-,35?,36-,38-;4-,5+/m001/s1
• InChIKey: SRZFIHNKOIEHOQ-KXAPRJQESA-N
• XLogP: 14.76
• TPSA: 451.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1876.19
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 160920651) is tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc54)cc2-3)[nH]1.CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1.COC(=O)N[C@H](C(=O)O)[C@@H](C)OC.

What is the InChIKey of tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is SRZFIHNKOIEHOQ-KXAPRJQESA-N. The full InChI is InChI=1S/C47H58N8O9.C45H55N7O7.C7H13NO5/c1-9-25(3)39(52-46(58)62-7)44(56)54-20-24(2)14-36(54)42-48-19-35(50-42)29-10-12-31-30(16-29)23-64-38-18-32-28(17-33(31)38)11-13-34-41(32)51-43(49-34)37-15-27(22-60-5)21-55(37)45(57)40(26(4)61-6)53-47(59)63-8;1-9-25(3)38(50-43(54)57-8)42(53)51-20-24(2)14-35(51)40-46-19-34(48-40)28-10-12-30-29(16-28)23-58-37-18-31-27(17-32(30)37)11-13-33-39(31)49-41(47-33)36-15-26(22-56-7)21-52(36)44(55)59-45(4,5)6;1-4(12-2)5(6(9)10)8-7(11)13-3/h10-13,16-19,24-27,36-37,39-40H,9,14-15,20-23H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);10-13,16-19,24-26,35-36,38H,9,14-15,20-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54);4-5H,1-3H3,(H,8,11)(H,9,10)/t24-,25?,26+,27-,36?,37-,39-,40-;24-,25-,26-,35?,36-,38-;4-,5+/m001/s1.

What are the key properties of tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 1876.19 g/mol, XLogP of 14.76, 26 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S)-1-[(4S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-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-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 160920651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).