5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid

C32H51N5O8 — CID 171064969

IUPAC5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid
SMILESCc1ccc(CCCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)NC(CCCCNC(C)C)C(=O)NC(C)C)C(=O)O)cc1
InChIInChI=1S/C32H51N5O8/c1-20(2)33-18-7-6-10-24(30(42)34-21(3)4)36-28(39)19-26(32(44)45)37-31(43)25(16-17-29(40)41)35-27(38)11-8-9-23-14-12-22(5)13-15-23/h12-15,20-21,24-26,33H,6-11,16-19H2,1-5H3,(H,34,42)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,44,45)
InChIKeyCNBUMALDCMWKKQ-UHFFFAOYSA-N
MW633.79 g/mol
LogP1.80
Rot. Bonds22

About 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid

5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid (PubChem CID 171064969) has the molecular formula C32H51N5O8 and a molecular weight of 633.79 g/mol. Its IUPAC name is 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid
PubChem CID171064969
Molecular FormulaC32H51N5O8
Molecular Weight633.79 g/mol
Exact Mass633.37
IUPAC Name5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid
SMILESCc1ccc(CCCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)NC(CCCCNC(C)C)C(=O)NC(C)C)C(=O)O)cc1
InChIInChI=1S/C32H51N5O8/c1-20(2)33-18-7-6-10-24(30(42)34-21(3)4)36-28(39)19-26(32(44)45)37-31(43)25(16-17-29(40)41)35-27(38)11-8-9-23-14-12-22(5)13-15-23/h12-15,20-21,24-26,33H,6-11,16-19H2,1-5H3,(H,34,42)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,44,45)
InChIKeyCNBUMALDCMWKKQ-UHFFFAOYSA-N
XLogP1.80
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 51.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
CID 171064970
ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639484
ethane;(2S)-N-(4-methylpentyl)-2-[4-(4-methylphenyl)butanoylamino]-5-(propan-2-ylamino)pentanamide;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639733
2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid
CID 176995153
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
CID 61160968
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
5-[[1-carboxy-3-[[6-(methylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]amino]-3-oxopropyl]amino]-4-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]-5-oxopentanoic acid;ethane
CID 171546014
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate
CID 91067270
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
CID 101269299

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid (CID 171064969) is 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid is Cc1ccc(CCCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)NC(CCCCNC(C)C)C(=O)NC(C)C)C(=O)O)cc1.
What is the InChIKey of 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid?
The InChIKey is CNBUMALDCMWKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O8/c1-20(2)33-18-7-6-10-24(30(42)34-21(3)4)36-28(39)19-26(32(44)45)37-31(43)25(16-17-29(40)41)35-27(38)11-8-9-23-14-12-22(5)13-15-23/h12-15,20-21,24-26,33H,6-11,16-19H2,1-5H3,(H,34,42)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,44,45).
What are the key properties of 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid?
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid has a molecular weight of 633.79 g/mol, XLogP of 1.80, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 171064969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).