[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C46H55ClN8O8 — CID 174219062

About [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 174219062) has the molecular formula C46H55ClN8O8 and a molecular weight of 883.45 g/mol. Its IUPAC name is [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 174219062
• Molecular Formula: C46H55ClN8O8
• Molecular Weight: 883.45 g/mol
• Exact Mass: 882.38
• IUPAC Name: [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](COC)C[C@H]1c1nc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)O)C(C)C)nc54)cc2-3)c(Cl)[nH]1
• InChI: InChI=1S/C46H55ClN8O8/c1-8-23(4)37(52-46(60)62-7)43(56)54-19-25(20-61-6)15-34(54)42-49-38(40(47)53-42)27-10-12-29-28(16-27)21-63-35-18-30-26(17-31(29)35)11-13-32-39(30)50-41(48-32)33-14-9-24(5)55(33)44(57)36(22(2)3)51-45(58)59/h10-13,16-18,22-25,33-34,36-37,51H,8-9,14-15,19-21H2,1-7H3,(H,48,50)(H,49,53)(H,52,60)(H,58,59)/t23-,24-,25-,33-,34-,36-,37-/m0/s1
• InChIKey: UYKUEDZQVSGIQM-DPYODWOPSA-N
• XLogP: 7.97
• TPSA: 204.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.45
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 174219062) is [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](COC)C[C@H]1c1nc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)O)C(C)C)nc54)cc2-3)c(Cl)[nH]1.

What is the InChIKey of [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is UYKUEDZQVSGIQM-DPYODWOPSA-N. The full InChI is InChI=1S/C46H55ClN8O8/c1-8-23(4)37(52-46(60)62-7)43(56)54-19-25(20-61-6)15-34(54)42-49-38(40(47)53-42)27-10-12-29-28(16-27)21-63-35-18-30-26(17-31(29)35)11-13-32-39(30)50-41(48-32)33-14-9-24(5)55(33)44(57)36(22(2)3)51-45(58)59/h10-13,16-18,22-25,33-34,36-37,51H,8-9,14-15,19-21H2,1-7H3,(H,48,50)(H,49,53)(H,52,60)(H,58,59)/t23-,24-,25-,33-,34-,36-,37-/m0/s1.

What are the key properties of [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 883.45 g/mol, XLogP of 7.97, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(2S,4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 174219062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).