methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146437768) has the molecular formula C50H56N8O8 and a molecular weight of 897.05 g/mol. Its IUPAC name is methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Name	methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID	146437768
Molecular Formula	C50H56N8O8
Molecular Weight	897.05 g/mol
Exact Mass	896.42
IUPAC Name	methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILES	CC[C@H](C)C(NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)C(NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1
InChI	InChI=1S/C50H56N8O8/c1-7-28(3)42(55-49(61)64-5)47(59)57-23-27(2)17-39(57)45-51-22-38(53-45)32-13-15-34-33(19-32)26-66-41-21-35-31(20-36(34)41)14-16-37-44(35)54-46(52-37)40-18-29(25-63-4)24-58(40)48(60)43(56-50(62)65-6)30-11-9-8-10-12-30/h8-16,19-22,27-29,39-40,42-43H,7,17-18,23-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t27-,28-,29-,39-,40-,42?,43?/m0/s1
InChIKey	ZCPCEBNIFJXBHF-VIDYUYNZSA-N
XLogP	7.98
TPSA	193.10 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Analyze methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 146437768) is methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC[C@H](C)C(NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)C(NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1.

What is the InChIKey of methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ZCPCEBNIFJXBHF-VIDYUYNZSA-N. The full InChI is InChI=1S/C50H56N8O8/c1-7-28(3)42(55-49(61)64-5)47(59)57-23-27(2)17-39(57)45-51-22-38(53-45)32-13-15-34-33(19-32)26-66-41-21-35-31(20-36(34)41)14-16-37-44(35)54-46(52-37)40-18-29(25-63-4)24-58(40)48(60)43(56-50(62)65-6)30-11-9-8-10-12-30/h8-16,19-22,27-29,39-40,42-43H,7,17-18,23-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t27-,28-,29-,39-,40-,42?,43?/m0/s1.

What are the key properties of methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

Where does this data come from?

All data for methyl N-[2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146437768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).