(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

C25H27IN2O4 — CID 166632398

IUPAC(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
SMILESC#Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)cc1
InChIInChI=1S/C25H27IN2O4/c1-2-18-9-13-20(14-10-18)24(30)28-22(25(31)32)7-3-4-17-27-23(29)8-5-6-19-11-15-21(26)16-12-19/h1,9-16,22H,3-8,17H2,(H,27,29)(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyAOSSQYIBOPFWIP-QFIPXVFZSA-N
MW546.41 g/mol
LogP3.76
Rot. Bonds12

About (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (PubChem CID 166632398) has the molecular formula C25H27IN2O4 and a molecular weight of 546.41 g/mol. Its IUPAC name is (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
PubChem CID166632398
Molecular FormulaC25H27IN2O4
Molecular Weight546.41 g/mol
Exact Mass546.10
IUPAC Name(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
SMILESC#Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)cc1
InChIInChI=1S/C25H27IN2O4/c1-2-18-9-13-20(14-10-18)24(30)28-22(25(31)32)7-3-4-17-27-23(29)8-5-6-19-11-15-21(26)16-12-19/h1,9-16,22H,3-8,17H2,(H,27,29)(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyAOSSQYIBOPFWIP-QFIPXVFZSA-N
XLogP3.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
(2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
CID 46228347
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155235906
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994
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
(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 165002399
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid
CID 58078462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (CID 166632398) is (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is C#Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The InChIKey is AOSSQYIBOPFWIP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27IN2O4/c1-2-18-9-13-20(14-10-18)24(30)28-22(25(31)32)7-3-4-17-27-23(29)8-5-6-19-11-15-21(26)16-12-19/h1,9-16,22H,3-8,17H2,(H,27,29)(H,28,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid has a molecular weight of 546.41 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 166632398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).