methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 157199390) has the molecular formula C56H71N7O9 and a molecular weight of 986.22 g/mol. Its IUPAC name is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name	methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID	157199390
Molecular Formula	C56H71N7O9
Molecular Weight	986.22 g/mol
Exact Mass	985.53
IUPAC Name	methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILES	COC(=O)N[C@H](C(=O)N1[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](C)[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C3C[C@@H](C)O[C@H](C)C3)C6)[nH]2)C[C@@H](C)[C@H]1C)C1C[C@@H](C)O[C@H](C)C1
InChI	InChI=1S/C56H71N7O9/c1-27-15-47(62(33(27)7)53(64)50(60-55(66)68-9)37-17-29(3)71-30(4)18-37)45-23-42-41-24-49-43(22-35(41)12-14-44(42)58-45)40-13-11-36(21-39(40)26-70-49)46-25-57-52(59-46)48-16-28(2)34(8)63(48)54(65)51(61-56(67)69-10)38-19-31(5)72-32(6)20-38/h11-14,21-22,24-25,27-34,37-38,47-48,50-51H,15-20,23,26H2,1-10H3,(H,57,59)(H,60,66)(H,61,67)/t27-,28+,29+,30+,31+,32+,33-,34+,47-,48+,50-,51-/m0/s1
InChIKey	AQPVOQJDYLNVPR-OKLPVFKSSA-N
XLogP	9.20
TPSA	186.01 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.22
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Analyze methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 157199390) is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](C)[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C3C[C@@H](C)O[C@H](C)C3)C6)[nH]2)C[C@@H](C)[C@H]1C)C1C[C@@H](C)O[C@H](C)C1.

What is the InChIKey of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is AQPVOQJDYLNVPR-OKLPVFKSSA-N. The full InChI is InChI=1S/C56H71N7O9/c1-27-15-47(62(33(27)7)53(64)50(60-55(66)68-9)37-17-29(3)71-30(4)18-37)45-23-42-41-24-49-43(22-35(41)12-14-44(42)58-45)40-13-11-36(21-39(40)26-70-49)46-25-57-52(59-46)48-16-28(2)34(8)63(48)54(65)51(61-56(67)69-10)38-19-31(5)72-32(6)20-38/h11-14,21-22,24-25,27-34,37-38,47-48,50-51H,15-20,23,26H2,1-10H3,(H,57,59)(H,60,66)(H,61,67)/t27-,28+,29+,30+,31+,32+,33-,34+,47-,48+,50-,51-/m0/s1.

What are the key properties of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

Where does this data come from?

All data for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 157199390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).