[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid — IUPAC name, SMILES, InChIKey & properties

Name: [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 90236282) has the molecular formula C48H58N8O8 and a molecular weight of 875.04 g/mol. Its IUPAC name is [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name	[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID	90236282
Molecular Formula	C48H58N8O8
Molecular Weight	875.04 g/mol
Exact Mass	874.44
IUPAC Name	[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILES	COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-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)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
InChI	InChI=1S/C48H58N8O8/c1-23(2)40(53-47(59)60)45(57)56-25(4)9-15-38(56)44-50-35-13-11-28-19-34-32-12-10-29(18-31(32)22-63-39(34)20-33(28)42(35)52-44)36-21-49-43(51-36)37-14-8-24(3)55(37)46(58)41(54-48(61)62-7)30-16-26(5)64-27(6)17-30/h10-13,18-21,23-27,30,37-38,40-41,53H,8-9,14-17,22H2,1-7H3,(H,49,51)(H,50,52)(H,54,61)(H,59,60)/t24-,25-,26-,27+,30?,37-,38-,40-,41-/m0/s1
InChIKey	HNKBWWLEFNHDSG-ZWMZXWOYSA-N
XLogP	7.99
TPSA	204.10 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.04
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Analyze [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 90236282) is [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-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)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is HNKBWWLEFNHDSG-ZWMZXWOYSA-N. The full InChI is InChI=1S/C48H58N8O8/c1-23(2)40(53-47(59)60)45(57)56-25(4)9-15-38(56)44-50-35-13-11-28-19-34-32-12-10-29(18-31(32)22-63-39(34)20-33(28)42(35)52-44)36-21-49-43(51-36)37-14-8-24(3)55(37)46(58)41(54-48(61)62-7)30-16-26(5)64-27(6)17-30/h10-13,18-21,23-27,30,37-38,40-41,53H,8-9,14-17,22H2,1-7H3,(H,49,51)(H,50,52)(H,54,61)(H,59,60)/t24-,25-,26-,27+,30?,37-,38-,40-,41-/m0/s1.

What are the key properties of [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

Where does this data come from?

All data for [(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 90236282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).