(2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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

C49H85N9O11 — CID 89055052

IUPAC(2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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
SMILESC=C(CN(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)N(C)/C=C\N
InChIInChI=1S/C49H85N9O11/c1-35(56(11)31-27-50)33-58(34-39-51-29-32-57(39)12)30-20-18-21-36(43(62)63)53-41(60)24-16-14-13-15-23-40(59)52-28-19-17-22-37(44(64)68-48(5,6)7)54-46(66)55-38(45(65)69-49(8,9)10)25-26-42(61)67-47(2,3)4/h27,29,31-32,36-38H,1,13-26,28,30,33-34,50H2,2-12H3,(H,52,59)(H,53,60)(H,62,63)(H2,54,55,66)/b31-27-/t36-,37-,38-/m0/s1
InChIKeyWHRFGNPCYXSEPL-QUUYNLKPSA-N
MW976.27 g/mol
LogP5.31
Rot. Bonds32

About (2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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 89055052) has the molecular formula C49H85N9O11 and a molecular weight of 976.27 g/mol. Its IUPAC name is (2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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 CID89055052
Molecular FormulaC49H85N9O11
Molecular Weight976.27 g/mol
Exact Mass975.64
IUPAC Name(2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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
SMILESC=C(CN(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)N(C)/C=C\N
InChIInChI=1S/C49H85N9O11/c1-35(56(11)31-27-50)33-58(34-39-51-29-32-57(39)12)30-20-18-21-36(43(62)63)53-41(60)24-16-14-13-15-23-40(59)52-28-19-17-22-37(44(64)68-48(5,6)7)54-46(66)55-38(45(65)69-49(8,9)10)25-26-42(61)67-47(2,3)4/h27,29,31-32,36-38H,1,13-26,28,30,33-34,50H2,2-12H3,(H,52,59)(H,53,60)(H,62,63)(H2,54,55,66)/b31-27-/t36-,37-,38-/m0/s1
InChIKeyWHRFGNPCYXSEPL-QUUYNLKPSA-N
XLogP5.31
TPSA265.85 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500976.27
LogP ≤ 55.31
H-Bond Donors ≤ 56
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-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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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Launch Full Analysis

Related Compounds

(2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(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]-4,11-dioxoundecanoic acid;methane
CID 160514730
ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 122471522
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
CID 59408612
carbon monoxide;(2S)-2-[[1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methyl-4H-imidazol-4-id-2-yl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;rhenium
CID 162293433
(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 161462159
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 175122943
(2S)-2-amino-6-[6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
CID 177135848
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate
CID 138627604
tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 145300742
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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 89055052) is (2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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 C=C(CN(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)N(C)/C=C\N.
What is the InChIKey of (2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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 WHRFGNPCYXSEPL-QUUYNLKPSA-N. The full InChI is InChI=1S/C49H85N9O11/c1-35(56(11)31-27-50)33-58(34-39-51-29-32-57(39)12)30-20-18-21-36(43(62)63)53-41(60)24-16-14-13-15-23-40(59)52-28-19-17-22-37(44(64)68-48(5,6)7)54-46(66)55-38(45(65)69-49(8,9)10)25-26-42(61)67-47(2,3)4/h27,29,31-32,36-38H,1,13-26,28,30,33-34,50H2,2-12H3,(H,52,59)(H,53,60)(H,62,63)(H2,54,55,66)/b31-27-/t36-,37-,38-/m0/s1.
What are the key properties of (2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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 976.27 g/mol, XLogP of 5.31, 32 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[2-[[(Z)-2-aminoethenyl]-methylamino]prop-2-enyl-[(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 89055052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).