methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate — IUPAC name, SMILES, InChIKey & properties

Name: methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate

methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (PubChem CID 149497054) has the molecular formula C51H62N6O8 and a molecular weight of 887.09 g/mol. Its IUPAC name is methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Name	methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
PubChem CID	149497054
Molecular Formula	C51H62N6O8
Molecular Weight	887.09 g/mol
Exact Mass	886.46
IUPAC Name	methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
SMILES	COC(=O)C[C@H](C(=O)N1[C@@H](C(C)C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-4)C1CCOCC1
InChI	InChI=1S/C51H62N6O8/c1-27(2)42-14-15-43(57(42)49(59)36(24-46(58)62-6)30-16-18-64-19-17-30)40-22-37-35-23-45-38(21-31(35)10-12-39(37)53-40)34-11-9-32(20-33(34)26-65-45)41-25-52-48(54-41)44-13-8-29(5)56(44)50(60)47(28(3)4)55-51(61)63-7/h9-12,20-21,23,25,27-30,36,42-44,47H,8,13-19,22,24,26H2,1-7H3,(H,52,54)(H,55,61)/t29-,36-,42+,43-,44-,47-/m0/s1
InChIKey	ZGGBGLSUQHRZID-XJJJJBSWSA-N
XLogP	8.47
TPSA	164.75 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.09
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Analyze methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The IUPAC name of methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (CID 149497054) is methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The canonical SMILES for methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is COC(=O)C[C@H](C(=O)N1[C@@H](C(C)C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-4)C1CCOCC1.

What is the InChIKey of methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The InChIKey is ZGGBGLSUQHRZID-XJJJJBSWSA-N. The full InChI is InChI=1S/C51H62N6O8/c1-27(2)42-14-15-43(57(42)49(59)36(24-46(58)62-6)30-16-18-64-19-17-30)40-22-37-35-23-45-38(21-31(35)10-12-39(37)53-40)34-11-9-32(20-33(34)26-65-45)41-25-52-48(54-41)44-13-8-29(5)56(44)50(60)47(28(3)4)55-51(61)63-7/h9-12,20-21,23,25,27-30,36,42-44,47H,8,13-19,22,24,26H2,1-7H3,(H,52,54)(H,55,61)/t29-,36-,42+,43-,44-,47-/m0/s1.

What are the key properties of methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

Where does this data come from?

All data for methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 149497054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).