(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid

C48H81N9O11 — CID 46241307

IUPAC(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O)Cc1nccn1C
InChIInChI=1S/C48H81N9O11/c1-46(2,3)66-41(60)25-24-36(44(64)68-48(7,8)9)54-45(65)53-35(43(63)67-47(4,5)6)21-16-18-26-51-39(58)22-14-12-13-15-23-40(59)52-34(42(61)62)20-17-19-29-57(32-37-49-27-30-55(37)10)33-38-50-28-31-56(38)11/h27-28,30-31,34-36H,12-26,29,32-33H2,1-11H3,(H,51,58)(H,52,59)(H,61,62)(H2,53,54,65)/t34-,35-,36-/m0/s1
InChIKeyXVWHHVZSWGWDDZ-KVBYWJEESA-N
MW960.23 g/mol
LogP5.36
Rot. Bonds30

About (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid

(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid (PubChem CID 46241307) has the molecular formula C48H81N9O11 and a molecular weight of 960.23 g/mol. Its IUPAC name is (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid
PubChem CID46241307
Molecular FormulaC48H81N9O11
Molecular Weight960.23 g/mol
Exact Mass959.61
IUPAC Name(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O)Cc1nccn1C
InChIInChI=1S/C48H81N9O11/c1-46(2,3)66-41(60)25-24-36(44(64)68-48(7,8)9)54-45(65)53-35(43(63)67-47(4,5)6)21-16-18-26-51-39(58)22-14-12-13-15-23-40(59)52-34(42(61)62)20-17-19-29-57(32-37-49-27-30-55(37)10)33-38-50-28-31-56(38)11/h27-28,30-31,34-36H,12-26,29,32-33H2,1-11H3,(H,51,58)(H,52,59)(H,61,62)(H2,53,54,65)/t34-,35-,36-/m0/s1
InChIKeyXVWHHVZSWGWDDZ-KVBYWJEESA-N
XLogP5.36
TPSA254.41 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.23
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid (CID 46241307) is (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid is Cn1ccnc1CN(CCCC[C@H](NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O)Cc1nccn1C.
What is the InChIKey of (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The InChIKey is XVWHHVZSWGWDDZ-KVBYWJEESA-N. The full InChI is InChI=1S/C48H81N9O11/c1-46(2,3)66-41(60)25-24-36(44(64)68-48(7,8)9)54-45(65)53-35(43(63)67-47(4,5)6)21-16-18-26-51-39(58)22-14-12-13-15-23-40(59)52-34(42(61)62)20-17-19-29-57(32-37-49-27-30-55(37)10)33-38-50-28-31-56(38)11/h27-28,30-31,34-36H,12-26,29,32-33H2,1-11H3,(H,51,58)(H,52,59)(H,61,62)(H2,53,54,65)/t34-,35-,36-/m0/s1.
What are the key properties of (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
(2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid has a molecular weight of 960.23 g/mol, XLogP of 5.36, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[bis[(1-methylimidazol-2-yl)methyl]amino]-2-[[8-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-8-oxooctanoyl]amino]hexanoic acid is sourced from PubChem (CID 46241307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).