[1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid

C46H56N8O9 — CID 146223491

About [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid

[1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid (PubChem CID 146223491) has the molecular formula C46H56N8O9 and a molecular weight of 865.00 g/mol. Its IUPAC name is [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 146223491
• Molecular Formula: C46H56N8O9
• Molecular Weight: 865.00 g/mol
• Exact Mass: 864.42
• IUPAC Name: [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H](COC)CN7C(=O)C(NC(=O)O)C(C)OC)nc65)cc3-4)[nH]2)N1C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C46H56N8O9/c1-8-29-11-14-35(54(29)44(56)38(23(2)3)52-46(59)62-7)41-47-19-34(49-41)27-9-12-30-28(16-27)22-63-37-18-31-26(17-32(30)37)10-13-33-40(31)50-42(48-33)36-15-25(21-60-5)20-53(36)43(55)39(24(4)61-6)51-45(57)58/h9-10,12-13,16-19,23-25,29,35-36,38-39,51H,8,11,14-15,20-22H2,1-7H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t24?,25-,29-,35-,36-,38?,39?/m0/s1
• InChIKey: KQUMVJQJUOODQE-RKEWKQDASA-N
• XLogP: 6.70
• TPSA: 213.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.00
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid (CID 146223491) is [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid is CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H](COC)CN7C(=O)C(NC(=O)O)C(C)OC)nc65)cc3-4)[nH]2)N1C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The InChIKey is KQUMVJQJUOODQE-RKEWKQDASA-N. The full InChI is InChI=1S/C46H56N8O9/c1-8-29-11-14-35(54(29)44(56)38(23(2)3)52-46(59)62-7)41-47-19-34(49-41)27-9-12-30-28(16-27)22-63-37-18-31-26(17-32(30)37)10-13-33-40(31)50-42(48-33)36-15-25(21-60-5)20-53(36)43(55)39(24(4)61-6)51-45(57)58/h9-10,12-13,16-19,23-25,29,35-36,38-39,51H,8,11,14-15,20-22H2,1-7H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t24?,25-,29-,35-,36-,38?,39?/m0/s1.

What are the key properties of [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

[1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid has a molecular weight of 865.00 g/mol, XLogP of 6.70, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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]-3-methoxy-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 146223491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).