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

C31H48IN5O8 — CID 171064970

IUPAC5-[[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
SMILESCC(C)NCCCCC(NC(=O)CC(NC(=O)C(CCC(=O)O)NC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)NC(C)C
InChIInChI=1S/C31H48IN5O8/c1-19(2)33-17-6-5-9-23(29(42)34-20(3)4)36-27(39)18-25(31(44)45)37-30(43)24(15-16-28(40)41)35-26(38)10-7-8-21-11-13-22(32)14-12-21/h11-14,19-20,23-25,33H,5-10,15-18H2,1-4H3,(H,34,42)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,44,45)
InChIKeyZBGNUTXRFKQOFF-UHFFFAOYSA-N
MW745.66 g/mol
LogP2.10
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-iodophenyl)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-iodophenyl)butanoylamino]-5-oxopentanoic acid (PubChem CID 171064970) has the molecular formula C31H48IN5O8 and a molecular weight of 745.66 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-iodophenyl)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-iodophenyl)butanoylamino]-5-oxopentanoic acid
PubChem CID171064970
Molecular FormulaC31H48IN5O8
Molecular Weight745.66 g/mol
Exact Mass745.25
IUPAC Name5-[[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
SMILESCC(C)NCCCCC(NC(=O)CC(NC(=O)C(CCC(=O)O)NC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)NC(C)C
InChIInChI=1S/C31H48IN5O8/c1-19(2)33-17-6-5-9-23(29(42)34-20(3)4)36-27(39)18-25(31(44)45)37-30(43)24(15-16-28(40)41)35-26(38)10-7-8-21-11-13-22(32)14-12-21/h11-14,19-20,23-25,33H,5-10,15-18H2,1-4H3,(H,34,42)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,44,45)
InChIKeyZBGNUTXRFKQOFF-UHFFFAOYSA-N
XLogP2.10
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.66
LogP ≤ 52.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodophenyl)butanoylamino]-5-oxopentanoic acid with MolForge

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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-methylphenyl)butanoylamino]-5-oxopentanoic acid
CID 171064969
6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 170325268
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
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
CID 61160968
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167106826
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
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
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639484
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 175318185
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498

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-iodophenyl)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-iodophenyl)butanoylamino]-5-oxopentanoic acid (CID 171064970) is 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.
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-iodophenyl)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-iodophenyl)butanoylamino]-5-oxopentanoic acid is CC(C)NCCCCC(NC(=O)CC(NC(=O)C(CCC(=O)O)NC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)NC(C)C.
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-iodophenyl)butanoylamino]-5-oxopentanoic acid?
The InChIKey is ZBGNUTXRFKQOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48IN5O8/c1-19(2)33-17-6-5-9-23(29(42)34-20(3)4)36-27(39)18-25(31(44)45)37-30(43)24(15-16-28(40)41)35-26(38)10-7-8-21-11-13-22(32)14-12-21/h11-14,19-20,23-25,33H,5-10,15-18H2,1-4H3,(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-iodophenyl)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-iodophenyl)butanoylamino]-5-oxopentanoic acid has a molecular weight of 745.66 g/mol, XLogP of 2.10, 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-iodophenyl)butanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 171064970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).