methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (PubChem CID 167556657) has the molecular formula C54H66BrN7O9 and a molecular weight of 1037.07 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name	methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
PubChem CID	167556657
Molecular Formula	C54H66BrN7O9
Molecular Weight	1037.07 g/mol
Exact Mass	1035.41
IUPAC Name	methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
SMILES	COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2nc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C3C[C@@H](C)O[C@@H](C)C3)[nH]c2Br)ccc1-4)C1C[C@@H](C)O[C@H](C)C1
InChI	InChI=1S/C54H66BrN7O9/c1-26-9-15-43(61(26)51(63)47(58-53(65)67-7)34-17-28(3)70-29(4)18-34)42-23-39-38-24-45-40(22-32(38)12-14-41(39)56-42)37-13-11-33(21-36(37)25-69-45)46-49(55)60-50(57-46)44-16-10-27(2)62(44)52(64)48(59-54(66)68-8)35-19-30(5)71-31(6)20-35/h11-14,21-22,24,26-31,34-35,43-44,47-48H,9-10,15-20,23,25H2,1-8H3,(H,57,60)(H,58,65)(H,59,66)/t26-,27-,28+,29+,30-,31+,35?,43-,44-,47-,48-/m0/s1
InChIKey	QXBFYEAWGBDDFR-ANELCXRBSA-N
XLogP	9.47
TPSA	186.01 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.07
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Analyze methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (CID 167556657) is methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2nc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C3C[C@@H](C)O[C@@H](C)C3)[nH]c2Br)ccc1-4)C1C[C@@H](C)O[C@H](C)C1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?

The InChIKey is QXBFYEAWGBDDFR-ANELCXRBSA-N. The full InChI is InChI=1S/C54H66BrN7O9/c1-26-9-15-43(61(26)51(63)47(58-53(65)67-7)34-17-28(3)70-29(4)18-34)42-23-39-38-24-45-40(22-32(38)12-14-41(39)56-42)37-13-11-33(21-36(37)25-69-45)46-49(55)60-50(57-46)44-16-10-27(2)62(44)52(64)48(59-54(66)68-8)35-19-30(5)71-31(6)20-35/h11-14,21-22,24,26-31,34-35,43-44,47-48H,9-10,15-20,23,25H2,1-8H3,(H,57,60)(H,58,65)(H,59,66)/t26-,27-,28+,29+,30-,31+,35?,43-,44-,47-,48-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,5S)-2-[17-[5-bromo-2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 167556657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).