methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate

C57H100N8O13 — CID 157194522

About methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate

methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate (PubChem CID 157194522) has the molecular formula C57H100N8O13 and a molecular weight of 1105.47 g/mol. Its IUPAC name is methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate.

Molecular Properties

• Compound Name: methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate
• PubChem CID: 157194522
• Molecular Formula: C57H100N8O13
• Molecular Weight: 1105.47 g/mol
• Exact Mass: 1104.74
• IUPAC Name: methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate
• SMILES: C.C.C.C.CCC(C)(CC(C)(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCNCC(=O)NC(=O)OC1CC[C@]2(CO2)[C@@H]([C@]2(C)OC2CC=C(C)C)[C@@H]1OC)C(=O)NCC(C)O
• InChI: InChI=1S/C53H84N8O13.4CH4/c1-12-51(9,48(69)57-26-34(6)62)30-50(7,8)47(68)58-29-42(65)59-37(25-35-16-14-13-15-17-35)46(67)60-36(24-33(4)5)45(66)56-28-40(63)55-23-22-54-27-41(64)61-49(70)73-38-20-21-53(31-72-53)44(43(38)71-11)52(10)39(74-52)19-18-32(2)3;;;;/h13-18,33-34,36-39,43-44,54,62H,12,19-31H2,1-11H3,(H,55,63)(H,56,66)(H,57,69)(H,58,68)(H,59,65)(H,60,67)(H,61,64,70);4*1H4/t34?,36?,37?,38?,39?,43-,44-,51?,52-,53+;;;;/m1..../s1
• InChIKey: AQBYWKYJBKBBPV-KZKIIRBMSA-N
• XLogP: 4.39
• TPSA: 296.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.47
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate?

The IUPAC name of methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate (CID 157194522) is methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate.

What is the SMILES notation for methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate?

The canonical SMILES for methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate is C.C.C.C.CCC(C)(CC(C)(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCNCC(=O)NC(=O)OC1CC[C@]2(CO2)[C@@H]([C@]2(C)OC2CC=C(C)C)[C@@H]1OC)C(=O)NCC(C)O.

What is the InChIKey of methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate?

The InChIKey is AQBYWKYJBKBBPV-KZKIIRBMSA-N. The full InChI is InChI=1S/C53H84N8O13.4CH4/c1-12-51(9,48(69)57-26-34(6)62)30-50(7,8)47(68)58-29-42(65)59-37(25-35-16-14-13-15-17-35)46(67)60-36(24-33(4)5)45(66)56-28-40(63)55-23-22-54-27-41(64)61-49(70)73-38-20-21-53(31-72-53)44(43(38)71-11)52(10)39(74-52)19-18-32(2)3;;;;/h13-18,33-34,36-39,43-44,54,62H,12,19-31H2,1-11H3,(H,55,63)(H,56,66)(H,57,69)(H,58,68)(H,59,65)(H,60,67)(H,61,64,70);4*1H4/t34?,36?,37?,38?,39?,43-,44-,51?,52-,53+;;;;/m1..../s1.

What are the key properties of methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate?

methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate has a molecular weight of 1105.47 g/mol, XLogP of 4.39, 29 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methane;[(3R,4S,5S)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-[[2-[[2-[[2-[[2-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethylamino]acetyl]carbamate is sourced from PubChem (CID 157194522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).