methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate — IUPAC name, SMILES, InChIKey & properties

Name: methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate

methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate (PubChem CID 130424306) has the molecular formula C60H97N7O14 and a molecular weight of 1140.47 g/mol. Its IUPAC name is methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate.

Molecular Properties

Compound Name	methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate
PubChem CID	130424306
Molecular Formula	C60H97N7O14
Molecular Weight	1140.47 g/mol
Exact Mass	1139.71
IUPAC Name	methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate
SMILES	CCC(C)(CC(C)(CC(C)(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC[C@H](NC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC)C(=O)OC)C(=O)NCC(C)O)C(C)C
InChI	InChI=1S/C60H97N7O14/c1-16-57(11,38(6)7)34-58(12,54(75)63-30-39(8)68)33-56(9,10)53(74)64-32-47(70)65-43(29-40-20-18-17-19-21-40)51(72)66-42(28-37(4)5)50(71)62-31-46(69)61-27-25-41(52(73)78-15)67-55(76)80-44-24-26-60(35-79-60)49(48(44)77-14)59(13)45(81-59)23-22-36(2)3/h17-22,37-39,41-45,48-49,68H,16,23-35H2,1-15H3,(H,61,69)(H,62,71)(H,63,75)(H,64,74)(H,65,70)(H,66,72)(H,67,76)/t39?,41-,42-,43-,44?,45+,48?,49?,57?,58?,59?,60-/m0/s1
InChIKey	LLQHXDASVABYKD-OCSPCBLASA-N
XLogP	4.71
TPSA	293.75 Å²
H-Bond Donors	8
H-Bond Acceptors	14
Rotatable Bonds	32
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.47
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate (CID 130424306) is methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate is CCC(C)(CC(C)(CC(C)(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC[C@H](NC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC)C(=O)OC)C(=O)NCC(C)O)C(C)C.

What is the InChIKey of methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate?

The InChIKey is LLQHXDASVABYKD-OCSPCBLASA-N. The full InChI is InChI=1S/C60H97N7O14/c1-16-57(11,38(6)7)34-58(12,54(75)63-30-39(8)68)33-56(9,10)53(74)64-32-47(70)65-43(29-40-20-18-17-19-21-40)51(72)66-42(28-37(4)5)50(71)62-31-46(69)61-27-25-41(52(73)78-15)67-55(76)80-44-24-26-60(35-79-60)49(48(44)77-14)59(13)45(81-59)23-22-36(2)3/h17-22,37-39,41-45,48-49,68H,16,23-35H2,1-15H3,(H,61,69)(H,62,71)(H,63,75)(H,64,74)(H,65,70)(H,66,72)(H,67,76)/t39?,41-,42-,43-,44?,45+,48?,49?,57?,58?,59?,60-/m0/s1.

What are the key properties of methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate?

Where does this data come from?

All data for methyl (2S)-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]butanoate is sourced from PubChem (CID 130424306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).