[3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C45H54N8O10 — CID 146484576

About [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 146484576) has the molecular formula C45H54N8O10 and a molecular weight of 866.97 g/mol. Its IUPAC name is [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 146484576
• Molecular Formula: C45H54N8O10
• Molecular Weight: 866.97 g/mol
• Exact Mass: 866.40
• IUPAC Name: [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6C[C@H](C)CN6C(=O)C(NC(=O)OC)C(C)OC)[nH]4)ccc3-5)[nH]2)N(C(=O)C(NC(=O)O)C(C)OC)C1
• InChI: InChI=1S/C45H54N8O10/c1-22-12-34(52(18-22)43(55)38(24(3)61-6)51-45(58)62-7)40-46-17-33(48-40)27-8-10-29-28(14-27)21-63-36-16-30-26(15-31(29)36)9-11-32-39(30)49-41(47-32)35-13-25(20-59-4)19-53(35)42(54)37(23(2)60-5)50-44(56)57/h8-11,14-17,22-25,34-35,37-38,50H,12-13,18-21H2,1-7H3,(H,46,48)(H,47,49)(H,51,58)(H,56,57)/t22-,23?,24?,25-,34-,35-,37?,38?/m0/s1
• InChIKey: QENIPKWNCJDOEE-OBWKMPSNSA-N
• XLogP: 5.54
• TPSA: 222.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.97
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 146484576) is [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6C[C@H](C)CN6C(=O)C(NC(=O)OC)C(C)OC)[nH]4)ccc3-5)[nH]2)N(C(=O)C(NC(=O)O)C(C)OC)C1.

What is the InChIKey of [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is QENIPKWNCJDOEE-OBWKMPSNSA-N. The full InChI is InChI=1S/C45H54N8O10/c1-22-12-34(52(18-22)43(55)38(24(3)61-6)51-45(58)62-7)40-46-17-33(48-40)27-8-10-29-28(14-27)21-63-36-16-30-26(15-31(29)36)9-11-32-39(30)49-41(47-32)35-13-25(20-59-4)19-53(35)42(54)37(23(2)60-5)50-44(56)57/h8-11,14-17,22-25,34-35,37-38,50H,12-13,18-21H2,1-7H3,(H,46,48)(H,47,49)(H,51,58)(H,56,57)/t22-,23?,24?,25-,34-,35-,37?,38?/m0/s1.

What are the key properties of [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 866.97 g/mol, XLogP of 5.54, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-1-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-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)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 146484576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).