2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene

C51H84Br2N6O11 — CID 145068141

About 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene

2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene (PubChem CID 145068141) has the molecular formula C51H84Br2N6O11 and a molecular weight of 1117.07 g/mol. Its IUPAC name is 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene.

Molecular Properties

• Compound Name: 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene
• PubChem CID: 145068141
• Molecular Formula: C51H84Br2N6O11
• Molecular Weight: 1117.07 g/mol
• Exact Mass: 1114.46
• IUPAC Name: 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene
• SMILES: CC.CCC.CC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)CCCCCN1C(=O)C(Br)=C(Br)C1=O.Cc1ccccc1
• InChI: InChI=1S/C39H62Br2N6O11.C7H8.C3H8.C2H6/c1-10-23(4)34(26(57-8)19-28(49)46-18-14-15-25(46)35(58-9)24(5)36(53)43-21-30(51)52)45(7)29(50)20-42-37(54)33(22(2)3)44(6)27(48)16-12-11-13-17-47-38(55)31(40)32(41)39(47)56;1-7-5-3-2-4-6-7;1-3-2;1-2/h22-26,33-35H,10-21H2,1-9H3,(H,42,54)(H,43,53)(H,51,52);2-6H,1H3;3H2,1-2H3;1-2H3/t23-,24?,25?,26?,33?,34?,35?;;;/m0.../s1
• InChIKey: LZHNSIWPHVACSK-DVOGKRNRSA-N
• XLogP: 7.07
• TPSA: 212.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.07
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene?

The IUPAC name of 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene (CID 145068141) is 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene.

What is the SMILES notation for 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene?

The canonical SMILES for 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene is CC.CCC.CC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)CCCCCN1C(=O)C(Br)=C(Br)C1=O.Cc1ccccc1.

What is the InChIKey of 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene?

The InChIKey is LZHNSIWPHVACSK-DVOGKRNRSA-N. The full InChI is InChI=1S/C39H62Br2N6O11.C7H8.C3H8.C2H6/c1-10-23(4)34(26(57-8)19-28(49)46-18-14-15-25(46)35(58-9)24(5)36(53)43-21-30(51)52)45(7)29(50)20-42-37(54)33(22(2)3)44(6)27(48)16-12-11-13-17-47-38(55)31(40)32(41)39(47)56;1-7-5-3-2-4-6-7;1-3-2;1-2/h22-26,33-35H,10-21H2,1-9H3,(H,42,54)(H,43,53)(H,51,52);2-6H,1H3;3H2,1-2H3;1-2H3/t23-,24?,25?,26?,33?,34?,35?;;;/m0.../s1.

What are the key properties of 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene?

2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene has a molecular weight of 1117.07 g/mol, XLogP of 7.07, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene is sourced from PubChem (CID 145068141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).