(4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid

C38H57N9O13 — CID 146406144

IUPAC(4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid
SMILESCN[C@H](CCC(=O)O)C(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](Cc1ccc(C(C)=O)cc1)C(=O)NCCOCC(=O)N[C@@H](CCCN=C(N)N)C(C)=O
InChIInChI=1S/C38H57N9O13/c1-22(48)25-8-6-24(7-9-25)19-29(37(59)42-17-18-60-21-33(53)45-26(23(2)49)5-4-16-43-38(39)40)47-32(52)20-44-36(58)28(11-15-35(56)57)46-31(51)13-12-30(50)27(41-3)10-14-34(54)55/h6-9,26-29,41H,4-5,10-21H2,1-3H3,(H,42,59)(H,44,58)(H,45,53)(H,46,51)(H,47,52)(H,54,55)(H,56,57)(H4,39,40,43)/t26-,27+,28+,29+/m0/s1
InChIKeyPPWHVGHCXXAOQO-AMSOURPBSA-N
MW847.92 g/mol
LogP-2.56
Rot. Bonds31

About (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid

(4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid (PubChem CID 146406144) has the molecular formula C38H57N9O13 and a molecular weight of 847.92 g/mol. Its IUPAC name is (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name(4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid
PubChem CID146406144
Molecular FormulaC38H57N9O13
Molecular Weight847.92 g/mol
Exact Mass847.41
IUPAC Name(4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid
SMILESCN[C@H](CCC(=O)O)C(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](Cc1ccc(C(C)=O)cc1)C(=O)NCCOCC(=O)N[C@@H](CCCN=C(N)N)C(C)=O
InChIInChI=1S/C38H57N9O13/c1-22(48)25-8-6-24(7-9-25)19-29(37(59)42-17-18-60-21-33(53)45-26(23(2)49)5-4-16-43-38(39)40)47-32(52)20-44-36(58)28(11-15-35(56)57)46-31(51)13-12-30(50)27(41-3)10-14-34(54)55/h6-9,26-29,41H,4-5,10-21H2,1-3H3,(H,42,59)(H,44,58)(H,45,53)(H,46,51)(H,47,52)(H,54,55)(H,56,57)(H4,39,40,43)/t26-,27+,28+,29+/m0/s1
InChIKeyPPWHVGHCXXAOQO-AMSOURPBSA-N
XLogP-2.56
TPSA356.97 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.92
LogP ≤ 5-2.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[2-[2-[[(2S)-3-(4-acetylphenyl)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide
CID 121371638
(4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid
CID 122461562
(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide
CID 122461254
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88881767
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 138461723
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 22651430
4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18242665
(2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide
CID 176870120
(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid
CID 53474453
(4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 130192829
(2S)-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 131711032

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid?
The IUPAC name of (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid (CID 146406144) is (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid.
What is the SMILES notation for (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid?
The canonical SMILES for (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid is CN[C@H](CCC(=O)O)C(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](Cc1ccc(C(C)=O)cc1)C(=O)NCCOCC(=O)N[C@@H](CCCN=C(N)N)C(C)=O.
What is the InChIKey of (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid?
The InChIKey is PPWHVGHCXXAOQO-AMSOURPBSA-N. The full InChI is InChI=1S/C38H57N9O13/c1-22(48)25-8-6-24(7-9-25)19-29(37(59)42-17-18-60-21-33(53)45-26(23(2)49)5-4-16-43-38(39)40)47-32(52)20-44-36(58)28(11-15-35(56)57)46-31(51)13-12-30(50)27(41-3)10-14-34(54)55/h6-9,26-29,41H,4-5,10-21H2,1-3H3,(H,42,59)(H,44,58)(H,45,53)(H,46,51)(H,47,52)(H,54,55)(H,56,57)(H4,39,40,43)/t26-,27+,28+,29+/m0/s1.
What are the key properties of (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid?
(4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid has a molecular weight of 847.92 g/mol, XLogP of -2.56, 31 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[[(2R)-1-[[2-[[(2R)-3-(4-acetylphenyl)-1-[2-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5,8-dioxooctanoic acid is sourced from PubChem (CID 146406144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).